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4-Bromopyridine-3-carboxylic acid
4-Bromopyridine-3-carboxylic acid ID: API-9491
CAS:15366-62-8
Supplier:APIchem

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SMILES:c1cncc(c1Br)C(=O)O	ChemMol.com
FORMULA: C6H4BrNO2
MASS: 202.0055
EXACT MASS: 200.9425404
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0398     0.6010     0.0000 
   C   4    1.1985     1.0375     0.5975     0.0000 
   C   5    1.0375     1.1985     1.0378     0.6000     0.0000 
   C   6    0.6010     1.0398     1.2000     1.0378     0.5975     0.0000 
  Br   7    1.0362     1.5839     1.7958     1.5825     1.0341     0.5958 
   C   8    1.5869     1.7995     1.5863     1.0398     0.6010     1.0375 
   O   9    1.7974     2.1600     2.0740     1.5839     1.0362     1.1964 
   O  10    2.0792     2.1640     1.7996     1.2021     1.0417     1.5870 

             Br   7      C   8      O   9      O  10
              --------------------------------------------
  Br   7    0.0000 
   C   8    1.1964     0.0000 
   O   9    1.0375     0.5958     0.0000 
   O  10    1.7975     0.6011     1.0362     0.0000 



ATOMIC CHARGES
   C   1    0.0275828568
   C   2    0.0993963612
   N   3   -0.2420689890
   C   4    0.1059282037
   C   5    0.1050654120
   C   6    0.0439961664
  Br   7   -0.0486840415
   C   8    0.3897413833
   O   9   -0.2404786765
   O  10   -0.2404786765


BOND ANGLES
   2    1    6  Car  Car  Car    119.944
   1    2    3  Car  Car  Nar    119.944
   2    3    4  Car  Nar  Car    119.917
   3    4    5  Nar  Car  Car    120.140
   6    5    8  Car  Car  Cac    119.917
   4    5    6  Car  Car  Car    120.140
   4    5    8  Car  Car  Cac    119.944
   1    6    5  Car  Car  Car    119.917
   5    6    7  Car  Car   Br    120.140
   1    6    7  Car  Car   Br    119.944
   5    8    9  Car  Cac O.co2    119.944
   5    8   10  Car  Cac O.co2    120.118
   9    8   10 O.co2  Cac O.co2    119.939


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