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Atrazine
Atrazine ID: API-44924
CAS:1912-24-9
Supplier:APIchem

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SMILES:Clc1nc(NC(C)C)nc(NCC)n1	ChemMol.com
FORMULA: C8H14ClN5
MASS: 215.6833
EXACT MASS: 215.0937732
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    3.4641     0.0000 
   N   3    3.4641     3.4642     0.0000 
   N   4    3.0000     1.7321     1.7321     0.0000 
   N   5    1.7320     1.7321     3.0000     1.7320     0.0000 
   N   6    1.7320     3.0000     1.7321     1.7320     1.7320     0.0000 
   C   7    3.6056     1.0000     4.3590     2.6458     2.0000     3.6055 
   C   8    4.5826     1.7320     5.1962     3.4641     3.0000     4.5826 
   C   9    3.0000     1.7320     4.5826     3.0000     1.7321     3.4641 
   C  10    2.6457     1.0001     2.6458     1.0000     1.0000     2.0000 
   C  11    3.6056     4.3590     1.0000     2.6458     3.6055     2.0000 
   C  12    2.6457     2.6458     1.0001     1.0000     2.0000     1.0000 
   C  13    4.5826     5.1962     1.7320     3.4641     4.5826     3.0000 
   C  14    1.0000     2.6458     2.6458     2.0000     1.0000     1.0000 
   H  15    3.0074     0.8743     3.8787     2.2146     1.3800     3.0073 
   H  16    4.0131     0.6200     3.5192     1.8397     2.2901     3.3533 
   H  17    4.5067     2.1114     5.5323     3.8121     3.0634     4.7390 
   H  18    5.1927     2.2900     5.7415     4.0130     3.6200     5.1927 
   H  19    4.7390     1.5200     4.9156     3.1995     3.0634     4.5067 
   H  20    2.4825     1.5200     4.0019     2.4825     1.1121     2.8441 
   H  21    2.7431     2.2901     4.8213     3.3533     1.8397     3.5191 
   H  22    3.5505     2.1114     5.1725     3.5505     2.3521     4.0841 
   H  23    3.6167     4.8282     1.5967     3.1512     3.8981     2.1944 
   H  24    2.9898     4.0507     1.0812     2.4059     3.1101     1.4332 
   H  25    4.0131     3.5192     0.6200     1.8397     3.3533     2.2901 
   H  26    4.7390     4.9156     1.5200     3.1995     4.5067     3.0634 
   H  27    5.1927     5.7415     2.2900     4.0130     5.1927     3.6200 
   H  28    4.5067     5.5323     2.1114     3.8121     4.7390     3.0634 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7321     2.6458     2.0000     0.0000 
   C  11    5.1962     6.0828     5.2915     3.4641     0.0000 
   C  12    3.4641     4.3589     3.6055     1.7320     1.7321     0.0000 
   C  13    6.0828     6.9282     6.2450     4.3589     1.0000     2.6458 
   C  14    3.0000     4.0000     2.6458     1.7320     3.0000     1.7320 
   H  15    0.6201     1.6200     0.8743     1.2347     4.6695     2.9435 
   H  16    1.4158     1.8396     2.2901     1.4158     4.4727     2.8292 
   H  17    1.1766     0.6200     1.5200     2.9083     6.3723     4.6402 
   H  18    1.6199     0.6200     2.2900     3.2380     6.6486     4.9339 
   H  19    1.1766     0.6200     2.1114     2.5121     5.8449     4.1517 
   H  20    1.1766     2.1114     0.6200     1.4956     4.6842     3.0148 
   H  21    1.6200     2.2901     0.6200     2.3716     5.4429     3.8242 
   H  22    1.1766     1.5200     0.6200     2.5559     5.9015     4.2047 
   H  23    5.6148     6.5338     5.6193     3.8917     0.6199     2.1829 
   H  24    4.8210     5.7469     4.8263     3.1021     0.6200     1.4155 
   H  25    4.4727     5.2331     4.8213     2.8292     1.4158     1.4158 
   H  26    5.8449     6.6399     6.1022     4.1517     1.1766     2.5121 
   H  27    6.6486     7.4715     6.8428     4.9339     1.6199     3.2380 
   H  28    6.3723     7.2581     6.4446     4.6402     1.1766     2.9083 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0000     0.0000 
   H  15    5.5843     2.3800     0.0000 
   H  16    5.2331     3.1408     1.4674     0.0000 
   H  17    7.2581     4.0478     1.7346     2.3470     0.0000 
   H  18    7.4715     4.6200     2.2400     2.2900     0.8768     0.0000 
   H  19    6.6399     4.0477     1.7346     1.4244     1.2399     0.8768 
   H  20    5.6451     2.0403     0.6950     2.1342     2.0379     2.7144 
   H  21    6.4222     2.6009     1.4158     2.8736     1.9721     2.8059 
   H  22    6.8485     3.2567     1.3471     2.5889     1.1121     1.9721 
   H  23    1.0812     3.1671     5.0604     4.9904     6.7849     7.1146 
   H  24    1.5968     2.4267     4.2638     4.2428     5.9896     6.3322 
   H  25    1.8396     3.1408     4.0538     3.4642     5.6264     5.7415 
   H  26    0.6200     4.0477     5.3863     4.8869     7.0109     7.1587 
   H  27    0.6200     4.6200     6.1647     5.7415     7.8211     8.0020 
   H  28    0.6200     4.0478     5.8416     5.6264     7.5482     7.8211 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.3520     0.0000 
   H  21    2.7145     0.8768     0.0000 
   H  22    2.0379     1.2400     0.8768     0.0000 
   H  23    6.3338     5.0023     5.7107     6.2368     0.0000 
   H  24    5.5630     4.2105     4.9324     5.4430     0.7971     0.0000 
   H  25    4.8869     4.2732     5.1243     5.3851     2.0354     1.6620 
   H  26    6.3082     5.5216     6.3362     6.6898     1.5200     1.7880 
   H  27    7.1587     6.2471     7.0323     7.4425     1.6309     2.2128 
   H  28    7.0109     5.8323     6.5659     7.0582     0.8924     1.6344 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    1.4244     0.0000 
   H  27    2.2900     0.8768     0.0000 
   H  28    2.3470     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0408736083
   N   2   -0.3109959126
   N   3   -0.3135801793
   N   4   -0.1810700474
   N   5   -0.1840376987
   N   6   -0.1840437599
   C   7    0.0176861053
   C   8   -0.0468800785
   C   9   -0.0468800785
   C  10    0.2209267413
   C  11    0.0089669232
   C  12    0.2207176576
   C  13   -0.0495244200
   C  14    0.2285752303
   H  15    0.0492720649
   H  16    0.1491683393
   H  17    0.0247369319
   H  18    0.0247369319
   H  19    0.0247369319
   H  20    0.0247369319
   H  21    0.0247369319
   H  22    0.0247369319
   H  23    0.0459233371
   H  24    0.0459233371
   H  25    0.1488916309
   H  26    0.0244709417
   H  27    0.0244709417
   H  28    0.0244709417


BOND ANGLES
   7    2   10   C3  Npl  Car    120.001
   7    2   16   C3  Npl   HC    120.001
  10    2   16  Car  Npl   HC    119.998
  11    3   12   C3  Npl  Car    120.001
  11    3   25   C3  Npl   HC    120.001
  12    3   25  Car  Npl   HC    119.998
  10    4   12  Car  Nar  Car    119.999
  10    5   14  Car  Nar  Car    120.001
  12    6   14  Car  Nar  Car    120.001
   2    7    8  Npl   C3   C3    119.999
   2    7    9  Npl   C3   C3    120.001
   2    7   15  Npl   C3   HC     59.998
   8    7    9   C3   C3   C3    120.001
   8    7   15   C3   C3   HC    179.974
   9    7   15   C3   C3   HC     60.003
   7    8   17   C3   C3   HC     90.001
   7    8   18   C3   C3   HC    179.974
   7    8   19   C3   C3   HC     89.999
  17    8   18   HC   C3   HC     90.000
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     90.000
   7    9   20   C3   C3   HC     90.000
   7    9   21   C3   C3   HC    179.974
   7    9   22   C3   C3   HC     90.000
  20    9   21   HC   C3   HC     90.000
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.000
   2   10    4  Npl  Car  Nar    120.001
   2   10    5  Npl  Car  Nar    119.998
   4   10    5  Nar  Car  Nar    120.001
   3   11   13  Npl   C3   C3    119.999
   3   11   23  Npl   C3   HC    160.002
   3   11   24  Npl   C3   HC     79.993
  13   11   23   C3   C3   HC     80.000
  13   11   24   C3   C3   HC    160.009
  23   11   24   HC   C3   HC     80.009
   3   12    4  Npl  Car  Nar    120.001
   3   12    6  Npl  Car  Nar    119.998
   4   12    6  Nar  Car  Nar    120.001
  11   13   26   C3   C3   HC     89.999
  11   13   27   C3   C3   HC    179.974
  11   13   28   C3   C3   HC     90.001
  26   13   27   HC   C3   HC     90.000
  26   13   28   HC   C3   HC    179.974
  27   13   28   HC   C3   HC     90.000
   1   14    5   Cl  Car  Nar    120.001
   1   14    6   Cl  Car  Nar    120.001
   5   14    6  Nar  Car  Nar    119.999


TORSION ANGLES
  10    2    7    8    179.974
  10    2    7    9      0.026
  10    2    7   15      0.026
  16    2    7    8      0.026
  16    2    7    9    179.974
  16    2    7   15    179.974
   7    2   10    4    179.974
   7    2   10    5      0.026
  16    2   10    4      0.026
  16    2   10    5    179.974
  12    3   11   13    179.974
  12    3   11   23      0.026
  12    3   11   24      0.026
  25    3   11   13      0.026
  25    3   11   23    179.974
  25    3   11   24    179.974
  11    3   12    4    179.974
  11    3   12    6      0.026
  25    3   12    4      0.026
  25    3   12    6    179.974
  12    4   10    2    179.974
  12    4   10    5      0.026
  10    4   12    3    179.974
  10    4   12    6      0.026
  14    5   10    2    179.974
  14    5   10    4      0.026
  10    5   14    1    179.974
  10    5   14    6      0.026
  14    6   12    3    179.974
  14    6   12    4      0.026
  12    6   14    1    179.974
  12    6   14    5      0.026
   2    7    8   17    179.974
   2    7    8   18      0.026
   2    7    8   19      0.026
   9    7    8   17      0.026
   9    7    8   18    179.974
   9    7    8   19    179.974
  15    7    8   17    179.974
  15    7    8   18      0.026
  15    7    8   19      0.026
   2    7    9   20      0.026
   2    7    9   21    180.000
   2    7    9   22    179.974
   8    7    9   20    179.974
   8    7    9   21    180.000
   8    7    9   22      0.026
  15    7    9   20      0.026
  15    7    9   21    180.000
  15    7    9   22    179.974
   3   11   13   26      0.026
   3   11   13   27      0.026
   3   11   13   28    179.974
  23   11   13   26    179.974
  23   11   13   27    179.974
  23   11   13   28      0.026
  24   11   13   26    179.974
  24   11   13   27    179.974
  24   11   13   28      0.026