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2,1,3-benzothiadiazole-5-carboxylic acid
2,1,3-benzothiadiazole-5-carboxylic acid ID: AN-11825
CAS:16405-98-4
Supplier:AN PharmaTech Co Ltd

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SMILES:s1nc2c(n1)ccc(c2)C(=O)O	602011
FORMULA: C7H4N2O2S
MASS: 180.1839
EXACT MASS: 179.9993484
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    5.0190     0.0000 
   O   3    4.5869     1.7321     0.0000 
   N   4    0.9940     4.4209     3.7404     0.0000 
   N   5    0.9940     4.5993     4.5198     1.6094     0.0000 
   C   6    1.6095     3.4641     2.9999     0.9941     1.6117     0.0000 
   C   7    1.6095     3.6055     3.6055     1.6117     0.9941     1.0000 
   C   8    3.3000     1.7321     1.7320     2.6956     2.9792     1.7320 
   C   9    2.5962     2.6458     2.0000     1.8228     2.5576     1.0000 
   C  10    2.5962     3.0000     3.4641     2.5576     1.8228     1.7320 
   C  11    3.3000     2.0000     2.6457     2.9792     2.6956     2.0000 
   C  12    4.2473     1.0001     1.0000     3.5497     3.9773     2.6457 
   H  13    2.8922     2.8292     1.7732     1.9872     3.0271     1.4158 
   H  14    2.8922     3.3533     4.0130     3.0271     1.9872     2.2901 
   H  15    3.8843     1.7732     2.8292     3.5980     3.2153     2.6200 
   H  16    5.5899     0.6200     1.8397     4.9473     5.2041     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    4.2100     2.2901     3.1408     3.6200     2.6200     1.4158 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    2.8059     1.6200     0.0000 
   H  16    3.2380     3.9665     2.3715     0.0000 



ATOMIC CHARGES
   S   1    0.1164732193
   O   2   -0.4771238759
   O   3   -0.2451298792
   N   4   -0.1907625031
   N   5   -0.1907836619
   C   6    0.1006484410
   C   7    0.0999137932
   C   8    0.0609875695
   C   9   -0.0195344794
   C  10   -0.0327316825
   C  11   -0.0456141965
   C  12    0.3368697924
   H  13    0.0647699538
   H  14    0.0639791806
   H  15    0.0626301742
   H  16    0.2954081545


BOND ANGLES
   4    1    5  Nar   S2  Nar    108.098
  12    2   16   C2   O3   HO    120.000
   1    4    6   S2  Nar  Car    108.103
   1    5    7   S2  Nar  Car    108.103
   4    6    7  Nar  Car  Car    107.848
   4    6    9  Nar  Car  Car    132.151
   7    6    9  Car  Car  Car    120.001
   5    7    6  Nar  Car  Car    107.848
   5    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
   2   12    3   O3   C2   O2    119.998
   2   12    8   O3   C2  Car    120.001
   3   12    8   O2   C2  Car    120.001


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