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Benzotriazole-5-carboxylic acid
Benzotriazole-5-carboxylic acid ID: API-9525
CAS:23814-12-2
Supplier:APIchem

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SMILES:OC(=O)c1cc2n[nH]nc2cc1	ChemMol.com
FORMULA: C7H5N3O2
MASS: 163.1335
EXACT MASS: 163.0381764
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    4.4209     3.7404     0.0000 
   N   4    4.5993     4.5198     1.6094     0.0000 
   N   5    5.0190     4.5869     0.9940     0.9940     0.0000 
   C   6    3.4641     2.9999     0.9941     1.6117     1.6095     0.0000 
   C   7    3.6055     3.6055     1.6117     0.9941     1.6095     1.0000 
   C   8    1.7321     1.7320     2.6956     2.9792     3.3000     1.7320 
   C   9    2.6458     2.0000     1.8228     2.5576     2.5962     1.0000 
   C  10    3.0000     3.4641     2.5576     1.8228     2.5962     1.7320 
   C  11    2.0000     2.6457     2.9792     2.6956     3.3000     2.0000 
   C  12    1.0001     1.0000     3.5497     3.9773     4.2473     2.6457 
   H  13    2.8292     1.7732     1.9872     3.0271     2.8922     1.4158 
   H  14    3.3533     4.0130     3.0271     1.9872     2.8922     2.2901 
   H  15    1.7732     2.8292     3.5980     3.2153     3.8843     2.6200 
   H  16    5.6362     5.1519     1.4478     1.4478     0.6200     2.2073 
   H  17    0.6200     1.8397     4.9473     5.2041     5.5899     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.0000     1.7320     2.0000     0.0000 
   C  11    1.7320     1.0000     1.7320     1.0000     0.0000 
   C  12    2.9999     1.0000     1.7320     2.6457     1.7320     0.0000 
   H  13    2.2901     1.4158     0.6200     2.6200     2.2901     1.8396 
   H  14    1.4158     2.2901     2.6200     0.6200     1.4158     3.1407 
   H  15    2.2901     1.4158     2.2901     1.4158     0.6201     1.8397 
   H  16    2.2073     3.9140     3.1774     3.1774     3.9140     4.8521 
   H  17    4.2100     2.2901     3.1408     3.6200     2.6200     1.4158 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    2.8059     1.6200     0.0000 
   H  16    3.4235     3.4235     4.4925     0.0000 
   H  17    3.2380     3.9665     2.3715     6.2040     0.0000 



ATOMIC CHARGES
   O   1   -0.4771238746
   O   2   -0.2451298771
   N   3   -0.1548038664
   N   4   -0.1548250996
   N   5   -0.1956095084
   C   6    0.1132957494
   C   7    0.1125612889
   C   8    0.0610235402
   C   9   -0.0184431809
   C  10   -0.0316401021
   C  11   -0.0455782772
   C  12    0.3368702574
   H  13    0.0648058474
   H  14    0.0640149505
   H  15    0.0626306176
   H  16    0.2125433806
   H  17    0.2954081545


BOND ANGLES
  12    1   17   C2   O3   HO    120.000
   5    3    6  Nar  Nar  Car    108.103
   5    4    7  Nar  Nar  Car    108.103
   3    5    4  Nar  Nar  Nar    108.098
   3    5   16  Nar  Nar   HC    125.951
   4    5   16  Nar  Nar   HC    125.951
   3    6    7  Nar  Car  Car    107.848
   3    6    9  Nar  Car  Car    132.151
   7    6    9  Car  Car  Car    120.001
   4    7    6  Nar  Car  Car    107.848
   4    7   10  Nar  Car  Car    132.151
   6    7   10  Car  Car  Car    120.001
   9    8   11  Car  Car  Car    120.001
   9    8   12  Car  Car   C2    119.999
  11    8   12  Car  Car   C2    120.001
   6    9    8  Car  Car  Car    119.999
   6    9   13  Car  Car   HC    120.001
   8    9   13  Car  Car   HC    120.001
   7   10   11  Car  Car  Car    119.999
   7   10   14  Car  Car   HC    120.001
  11   10   14  Car  Car   HC    120.001
   8   11   10  Car  Car  Car    120.001
   8   11   15  Car  Car   HC    119.997
  10   11   15  Car  Car   HC    120.002
   1   12    2   O3   C2   O2    119.998
   1   12    8   O3   C2  Car    120.001
   2   12    8   O2   C2  Car    120.001


TORSION ANGLES
  17    1   12    2      0.026
  17    1   12    8    179.974
   6    3    5    4      0.026
   6    3    5   16    179.974
   5    3    6    7      0.026
   5    3    6    9    179.974
   7    4    5    3      0.026
   7    4    5   16    179.974
   5    4    7    6      0.026
   5    4    7   10    179.974
   3    6    7    4      0.026
   3    6    7   10    179.974
   9    6    7    4    179.974
   9    6    7   10      0.026
   3    6    9    8    179.974
   3    6    9   13      0.026
   7    6    9    8      0.026
   7    6    9   13    179.974
   4    7   10   11    179.974
   4    7   10   14      0.026
   6    7   10   11      0.026
   6    7   10   14    179.974
  11    8    9    6      0.026
  11    8    9   13    179.974
  12    8    9    6    179.974
  12    8    9   13      0.026
   9    8   11   10      0.026
   9    8   11   15    179.974
  12    8   11   10    179.974
  12    8   11   15      0.026
   9    8   12    1    179.974
   9    8   12    2      0.026
  11    8   12    1      0.026
  11    8   12    2    179.974
   7   10   11    8      0.026
   7   10   11   15    179.974
  14   10   11    8    179.974
  14   10   11   15      0.026