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2-aminothiophene-3-carboxylic acid
2-aminothiophene-3-carboxylic acid ID: AN-40138
CAS:56387-08-7
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c(N)c(cc1)C(=O)O	1512503
FORMULA: C5H5NO2S
MASS: 143.1637
EXACT MASS: 143.0040994
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.3317     0.0000 
   O   3    3.0608     1.7320     0.0000 
   N   4    1.7820     3.1717     1.9907     0.0000 
   C   5    1.6180     1.7320     1.7320     1.7819     0.0000 
   C   6    0.9999     2.6767     2.0886     1.0000     1.0000     0.0000 
   C   7    1.6180     2.0886     2.6767     2.5875     1.0000     1.6180 
   C   8    1.0000     3.0608     3.3317     2.5876     1.6180     1.6180 
   C   9    2.5876     1.0000     1.0000     2.1755     1.0000     1.7820 
   H  10    2.2160     1.9696     2.9537     3.1609     1.4537     2.2160 
   H  11    1.4537     3.5404     3.9406     3.1609     2.2159     2.2159 
   H  12    1.9172     3.7868     2.5782     0.6201     2.3266     1.4158 
   H  13    2.3266     2.9940     1.5559     0.6200     1.9172     1.4158 
   H  14    3.9055     0.6200     1.8396     3.5566     2.2901     3.1840 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9999     0.0000 
   C   9    1.7820     2.5876     0.0000 
   H  10    0.6200     1.4537     1.9763     0.0000 
   H  11    1.4537     0.6200     3.1609     1.7288     0.0000 
   H  12    3.0316     2.8491     2.7929     3.6317     3.3664     0.0000 
   H  13    2.8491     3.0317     2.0051     3.3665     3.6317     1.0738 
   H  14    2.7084     3.6771     1.4158     2.5720     4.1604     4.1767 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    3.2867     0.0000 



ATOMIC CHARGES
   S   1   -0.0816597994
   O   2   -0.4770709868
   O   3   -0.2450445090
   N   4   -0.3519617372
   C   5    0.0866579213
   C   6    0.0769795321
   C   7   -0.0388714634
   C   8   -0.0217494656
   C   9    0.3391338823
   H  10    0.0631526493
   H  11    0.0694004230
   H  12    0.1428122200
   H  13    0.1428122200
   H  14    0.2954091136


BOND ANGLES
   6    1    8  Car   S2  Car    108.000
   9    2   14   C2   O3   HO    120.001
   6    4   12  Car  Npl   HC    119.995
   6    4   13  Car  Npl   HC    120.015
  12    4   13   HC  Npl   HC    119.990
   6    5    7  Car  Car  Car    107.997
   6    5    9  Car  Car   C2    126.001
   7    5    9  Car  Car   C2    126.001
   1    6    4   S2  Car  Npl    126.006
   1    6    5   S2  Car  Car    108.001
   4    6    5  Npl  Car  Car    125.993
   5    7    8  Car  Car  Car    108.001
   5    7   10  Car  Car   HC    125.999
   8    7   10  Car  Car   HC    126.000
   1    8    7   S2  Car  Car    108.000
   1    8   11   S2  Car   HC    125.997
   7    8   11  Car  Car   HC    126.002
   2    9    3   O3   C2   O2    119.999
   2    9    5   O3   C2  Car    120.001
   3    9    5   O2   C2  Car    120.001


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