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2-Amino-5-benzothiazolecarboxylic acid
2-Amino-5-benzothiazolecarboxylic acid ID: API-29029
CAS:101084-95-1
Supplier:APIchem

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SMILES:s1c2c(nc1N)cc(cc2)C(=O)O	ChemMol.com
FORMULA: C8H6N2O2S
MASS: 194.2104
EXACT MASS: 194.0149984
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.5993     0.0000 
   O   3    4.5198     1.7321     0.0000 
   N   4    1.6094     4.4209     3.7404     0.0000 
   N   5    1.7763     6.0148     5.5041     1.7763     0.0000 
   C   6    1.6117     3.4641     2.9999     0.9941     2.5788     0.0000 
   C   7    0.9941     3.6055     3.6055     1.6117     2.5788     1.0000 
   C   8    2.5576     2.6458     2.0000     1.8228     3.5401     1.0000 
   C   9    2.9792     1.7321     1.7320     2.6956     4.2911     1.7320 
   C  10    1.8228     3.0000     3.4641     2.5576     3.5401     1.7320 
   C  11    2.6956     2.0000     2.6457     2.9792     4.2911     2.0000 
   C  12    0.9940     5.0190     4.5869     0.9940     1.0000     1.6095 
   C  13    3.9773     1.0001     1.0000     3.5497     5.2245     2.6457 
   H  14    3.0271     2.8292     1.7732     1.9872     3.7625     1.4158 
   H  15    1.9872     3.3533     4.0130     3.0271     3.7625     2.2901 
   H  16    3.2153     1.7732     2.8292     3.5980     4.8668     2.6200 
   H  17    1.9124     6.3887     6.0006     2.3207     0.6200     3.0233 
   H  18    2.3207     6.3041     5.6313     1.9124     0.6200     2.8401 
   H  19    5.2041     0.6200     1.8397     4.9473     6.5809     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  12    1.6095     2.5962     3.3000     2.5962     3.3000     0.0000 
   C  13    2.9999     1.7320     1.0000     2.6457     1.7320     4.2473 
   H  14    2.2901     0.6200     1.4158     2.6200     2.2901     2.8922 
   H  15    1.4158     2.6200     2.2901     0.6200     1.4158     2.8922 
   H  16    2.2901     2.2901     1.4158     1.4158     0.6201     3.8843 
   H  17    2.8401     4.0120     4.6880     3.7347     4.5720     1.4158 
   H  18    3.0233     3.7347     4.5720     4.0120     4.6880     1.4158 
   H  19    4.2100     3.1408     2.2901     3.6200     2.6200     5.5899 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.8396     0.0000 
   H  15    3.1407     3.2400     0.0000 
   H  16    1.8397     2.8059     1.6200     0.0000 
   H  17    5.6509     4.2879     3.8609     5.1162     0.0000 
   H  18    5.4576     3.8609     4.2879     5.2835     1.0738     0.0000 
   H  19    1.4158     3.2380     3.9665     2.3715     6.9722     6.8463 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   S   1   -0.0526235415
   O   2   -0.4771238790
   O   3   -0.2451298841
   N   4   -0.2251100042
   N   5   -0.3374925113
   C   6    0.0810387000
   C   7    0.0407919546
   C   8   -0.0211685229
   C   9    0.0609036665
   C  10   -0.0450733216
   C  11   -0.0465918675
   C  12    0.1566416437
   C  13    0.3368687020
   H  14    0.0647166278
   H  15    0.0629493919
   H  16    0.0625987297
   H  17    0.1441979806
   H  18    0.1441979806
   H  19    0.2954081545


BOND ANGLES
   7    1   12  Car   S2  Car    108.103
  13    2   19   C2   O3   HO    120.000
   6    4   12  Car  Nar  Car    108.103
  12    5   17  Car  Npl   HC    120.002
  12    5   18  Car  Npl   HC    120.002
  17    5   18   HC  Npl   HC    119.997
   4    6    7  Nar  Car  Car    107.848
   4    6    8  Nar  Car  Car    132.151
   7    6    8  Car  Car  Car    120.001
   1    7    6   S2  Car  Car    107.848
   1    7   10   S2  Car  Car    132.151
   6    7   10  Car  Car  Car    120.001
   6    8    9  Car  Car  Car    119.999
   6    8   14  Car  Car   HC    120.001
   9    8   14  Car  Car   HC    120.001
   8    9   11  Car  Car  Car    120.001
   8    9   13  Car  Car   C2    119.999
  11    9   13  Car  Car   C2    120.001
   7   10   11  Car  Car  Car    119.999
   7   10   15  Car  Car   HC    120.001
  11   10   15  Car  Car   HC    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   16  Car  Car   HC    119.997
  10   11   16  Car  Car   HC    120.002
   1   12    4   S2  Car  Nar    108.098
   1   12    5   S2  Car  Npl    125.951
   4   12    5  Nar  Car  Npl    125.951
   2   13    3   O3   C2   O2    119.998
   2   13    9   O3   C2  Car    120.001
   3   13    9   O2   C2  Car    120.001


TORSION ANGLES
  12    1    7    6      0.026
  12    1    7   10    179.974
   7    1   12    4      0.026
   7    1   12    5    179.974
  19    2   13    3      0.026
  19    2   13    9    179.974
  12    4    6    7      0.026
  12    4    6    8    179.974
   6    4   12    1      0.026
   6    4   12    5    179.974
  17    5   12    1      0.026
  17    5   12    4    179.974
  18    5   12    1    179.974
  18    5   12    4      0.026
   4    6    7    1      0.026
   4    6    7   10    179.974
   8    6    7    1    179.974
   8    6    7   10      0.026
   4    6    8    9    179.974
   4    6    8   14      0.026
   7    6    8    9      0.026
   7    6    8   14    179.974
   1    7   10   11    179.974
   1    7   10   15      0.026
   6    7   10   11      0.026
   6    7   10   15    179.974
   6    8    9   11      0.026
   6    8    9   13    179.974
  14    8    9   11    179.974
  14    8    9   13      0.026
   8    9   11   10      0.026
   8    9   11   16    179.974
  13    9   11   10    179.974
  13    9   11   16      0.026
   8    9   13    2    179.974
   8    9   13    3      0.026
  11    9   13    2      0.026
  11    9   13    3    179.974
   7   10   11    9      0.026
   7   10   11   16    179.974
  15   10   11    9    179.974
  15   10   11   16      0.026