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Products Information

1H-Benzotriazole
1H-Benzotriazole ID: B187195
CAS:95-14-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1nc2c([nH]1)cccc2	
FORMULA: C6H5N3
MASS: 119.1240
EXACT MASS: 119.0483472
INTERATOMIC DISTANCES

              N   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.0000     0.0000 
   N   3    1.0001     1.6202     0.0000 
   C   4    1.6135     0.9975     1.6167     0.0000 
   C   5    1.6168     1.6168     1.0027     0.9959     0.0000 
   C   6    2.5954     1.8174     2.5606     0.9963     1.7269     0.0000 
   C   7    2.6044     2.5640     1.8295     1.7311     1.0012     2.0001 
   C   8    3.3059     2.9826     2.7011     1.9988     1.7302     1.7350 
   C   9    3.3058     2.6978     2.9860     1.7326     1.9977     1.0058 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    0.9980     0.0000 
   C   9    1.7305     0.9993     0.0000 



ATOMIC CHARGES
   N   1   -0.0420741465
   N   2   -0.1271003108
   N   3   -0.1271003108
   C   4    0.1238684378
   C   5    0.1238684378
   C   6    0.0225640980
   C   7    0.0225640980
   C   8    0.0017048483
   C   9    0.0017048483


BOND ANGLES
   2    1    3  Nar  Nar  Nar    108.208
   1    2    4  Nar  Nar  Car    107.756
   1    3    5  Nar  Nar  Car    107.661
   2    4    6  Nar  Car  Car    131.426
   2    4    5  Nar  Car  Car    108.394
   5    4    6  Car  Car  Car    120.180
   3    5    7  Nar  Car  Car    131.843
   3    5    4  Nar  Car  Car    107.981
   4    5    7  Car  Car  Car    120.176
   4    6    9  Car  Car  Car    119.852
   5    7    8  Car  Car  Car    119.865
   7    8    9  Car  Car  Car    120.098
   6    9    8  Car  Car  Car    119.830


TORSION ANGLES
   4    2    1    3      0.026
   5    3    1    2      0.026
   6    4    2    1    179.974
   5    4    2    1      0.026
   7    5    3    1    179.974
   4    5    3    1      0.026
   9    6    4    2    179.974
   9    6    4    5      0.026
   8    7    5    3    179.974
   8    7    5    4      0.026
   9    8    7    5      0.026
   8    9    6    4      0.026
   3    5    4    2      0.026
   3    5    4    6    179.974
   7    5    4    2    179.974
   7    5    4    6      0.026
   6    9    8    7      0.026