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3-Thiophenamine oxalate
3-Thiophenamine oxalate ID: API-9509
CAS:861965-63-1
Supplier:APIchem

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SMILES:c1c(ccs1)N.C(=O)(C(=O)O)O	ChemMol.com
FORMULA: C6H7NO4S
MASS: 189.1891
EXACT MASS: 189.0095787
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      S   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5231     0.0000 
   C   3    2.4643     1.5231     0.0000 
   C   4    2.4643     2.4643     1.5230     0.0000 
   S   5    1.5230     2.4643     2.4643     1.5230     0.0000 
   N   6    2.7140     1.5229     2.7140     3.9409     3.9409     0.0000 
   C   7    5.6120     6.6577     6.2051     4.6986     4.2125     8.1520 
   C   8    4.1502     5.3073     5.0787     3.6584     2.8439     6.7646 
   O   9    6.2084     6.9748     6.1979     4.6890     4.6976     8.4977 
   O  10    6.7585     7.9449     7.6331     6.1497     5.4809     9.3997 
   O  11    4.1393     5.5502     5.7308     4.5202     3.2748     6.8530 
   O  12    3.1625     4.0411     3.6045     2.1448     1.6588     5.5515 

              C   7      C   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   O   9    1.5230     2.6379     0.0000 
   O  10    1.5230     2.6379     2.6379     0.0000 
   O  11    2.6379     1.5230     4.0295     3.0460     0.0000 
   O  12    2.6379     1.5230     3.0460     4.0295     2.6379     0.0000 




ATOMIC CHARGES
   C   1    0.0534825255
   C   2    0.0960611525
   C   3    0.0255542689
   C   4    0.0368873129
   S   5   -0.0844845725
   N   6   -0.1275006873
   C   7    0.4661492464
   C   8    0.4661492464
   O   9   -0.2330746232
   O  10   -0.2330746232
   O  11   -0.2330746232
   O  12   -0.2330746232


BOND ANGLES
   2    1    5  Car  Car   S2    108.001
   1    2    3  Car  Car  Car    107.997
   1    2    6  Car  Car  Npl    126.002
   3    2    6  Car  Car  Npl    126.001
   2    3    4  Car  Car  Car    108.002
   3    4    5  Car  Car   S2    107.998
   1    5    4  Car   S2  Car    108.002
   8    7    9  Cac  Cac O.co2    120.001
   8    7   10  Cac  Cac O.co2    120.000
   9    7   10 O.co2  Cac O.co2    119.999
   7    8   11  Cac  Cac O.co2    120.001
   7    8   12  Cac  Cac O.co2    120.000
  11    8   12 O.co2  Cac O.co2    119.999


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