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5-Bromo Nicotinic Acid
5-Bromo Nicotinic Acid ID: API-9494
CAS:20826-04-4
Supplier:APIchem

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SMILES:Brc1cc(cnc1)C(=O)O	ChemMol.com
FORMULA: C6H4BrNO2
MASS: 202.0055
EXACT MASS: 200.9425404
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    3.6055     1.7321     0.0000 
   N   4    2.6458     3.0000     3.4641     0.0000 
   C   5    2.6457     1.7321     1.7320     1.7321     0.0000 
   C   6    1.7320     2.6458     2.0000     2.0000     1.0000     0.0000 
   C   7    3.0000     2.0000     2.6458     1.0000     1.0001     1.7321 
   C   8    1.0000     3.4641     3.0000     1.7321     1.7320     1.0000 
   C   9    1.7320     3.6056     3.6055     1.0001     2.0000     1.7320 
   C  10    3.4641     1.0001     1.0000     2.6458     1.0000     1.7320 
   H  11    1.8397     2.8292     1.7732     2.6200     1.4157     0.6200 
   H  12    3.6200     1.7732     2.8292     1.4158     1.4158     2.2901 
   H  13    1.8396     4.2101     4.2100     1.4158     2.6200     2.2901 
   H  14    4.8708     0.6200     1.8397     3.6200     2.2901     3.1408 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.7321     2.6457     3.0000     0.0000 
   H  11    2.2901     1.4158     2.2900     1.8396     0.0000 
   H  12    0.6200     2.6200     2.2901     1.8397     2.8059     0.0000 
   H  13    2.2901     1.4158     0.6200     3.6200     2.8059     2.8059 
   H  14    2.6200     4.0131     4.2101     1.4158     3.2380     2.3716 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    4.8185     0.0000 



ATOMIC CHARGES
  Br   1   -0.0487084443
   O   2   -0.4770906186
   O   3   -0.2450762004
   N   4   -0.2613532774
   C   5    0.0779079370
   C   6   -0.0308438051
   C   7    0.0415896080
   C   8    0.0367261150
   C   9    0.0415432915
   C  10    0.3383117639
   H  11    0.0637585738
   H  12    0.0837639641
   H  13    0.0840623381
   H  14    0.2954087543


BOND ANGLES
  10    2   14   C2   O3   HO    119.998
   7    4    9  Car  Nar  Car    119.998
   6    5    7  Car  Car  Car    120.001
   6    5   10  Car  Car   C2    120.001
   7    5   10  Car  Car   C2    119.998
   5    6    8  Car  Car  Car    120.001
   5    6   11  Car  Car   HC    119.998
   8    6   11  Car  Car   HC    120.002
   4    7    5  Nar  Car  Car    119.998
   4    7   12  Nar  Car   HC    120.002
   5    7   12  Car  Car   HC    120.000
   1    8    6   Br  Car  Car    120.001
   1    8    9   Br  Car  Car    119.999
   6    8    9  Car  Car  Car    120.001
   4    9    8  Nar  Car  Car    120.001
   4    9   13  Nar  Car   HC    119.998
   8    9   13  Car  Car   HC    120.001
   2   10    3   O3   C2   O2    120.001
   2   10    5   O3   C2  Car    119.998
   3   10    5   O2   C2  Car    120.001


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