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5-Bromothiazole-4-carboxylic acid
5-Bromothiazole-4-carboxylic acid ID: API-28906
CAS:103878-58-6
Supplier:APIchem

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SMILES:Brc1scnc1C(=O)O	ChemMol.com
FORMULA: C4H2BrNO2S
MASS: 208.0332
EXACT MASS: 206.8989613
INTERATOMIC DISTANCES

             Br   1      S   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   S   2    1.7820     0.0000 
   O   3    3.1718     3.3318     0.0000 
   O   4    1.9907     3.0608     1.7321     0.0000 
   N   5    2.5876     1.6180     2.0886     2.6767     0.0000 
   C   6    1.7820     1.6180     1.7320     1.7321     0.9999     0.0000 
   C   7    1.0000     1.0000     2.6767     2.0885     1.6180     1.0000 
   C   8    2.5876     1.0000     3.0608     3.3317     0.9999     1.6180 
   C   9    2.1756     2.5876     1.0000     1.0000     1.7820     1.0000 
   H  10    3.1609     1.4537     3.5405     3.9407     1.4537     2.2160 
   H  11    3.5567     3.9056     0.6200     1.8397     2.7085     2.2901 

              C   7      C   8      C   9      H  10      H  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.7821     2.5876     0.0000 
   H  10    2.2160     0.6200     3.1610     0.0000 
   H  11    3.1840     3.6771     1.4158     4.1605     0.0000 



ATOMIC CHARGES
  Br   1   -0.0400690248
   S   2   -0.0677479510
   O   3   -0.4760347388
   O   4   -0.2433443894
   N   5   -0.2397785217
   C   6    0.1685231952
   C   7    0.0885818630
   C   8    0.0666886500
   C   9    0.3569572805
   H  10    0.0907661428
   H  11    0.2954574942


BOND ANGLES
   7    2    8  Car   S2  Car    107.998
   9    3   11   C2   O3   HO    119.999
   6    5    8  Car  Nar  Car    108.007
   5    6    7  Nar  Car  Car    107.998
   5    6    9  Nar  Car   C2    126.005
   7    6    9  Car  Car   C2    125.997
   1    7    2   Br  Car   S2    126.001
   1    7    6   Br  Car  Car    126.000
   2    7    6   S2  Car  Car    107.998
   2    8    5   S2  Car  Nar    107.998
   2    8   10   S2  Car   HC    125.989
   5    8   10  Nar  Car   HC    126.013
   3    9    4   O3   C2   O2    120.005
   3    9    6   O3   C2  Car    119.998
   4    9    6   O2   C2  Car    119.997


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