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2-chloropyridine-3-carboxylic acid
2-chloropyridine-3-carboxylic acid
ID: BP-11743
CAS:2942-59-8
Supplier:BroadPharm

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SMILES:c1cnc(c(c1)C(=O)O)Cl	
FORMULA: C6H4ClNO2
MASS: 157.5545
EXACT MASS: 156.9930561
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    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
  Cl   7    1.7979     1.5854     1.0374     0.5979     1.0375     1.5855 
   C   8    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   O   9    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   O  10    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 

             Cl   7      C   8      O   9      O  10
              --------------------------------------------
  Cl   7    0.0000 
   C   8    1.1980     0.0000 
   O   9    1.7959     0.5979     0.0000 
   O  10    1.0375     0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0209517798
   C   2    0.0998472496
   N   3   -0.2322193328
   C   4    0.1446659912
   C   5    0.1081664775
   C   6    0.0105782475
  Cl   7   -0.0611163371
   C   8    0.3900575214
   O   9   -0.2404657986
   O  10   -0.2404657986


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Nar    120.001
   2    3    4  Car  Nar  Car    119.999
   3    4    7  Nar  Car   Cl    119.995
   5    4    7  Car  Car   Cl    120.004
   3    4    5  Nar  Car  Car    120.001
   6    5    8  Car  Car  Cac    119.995
   4    5    6  Car  Car  Car    120.001
   4    5    8  Car  Car  Cac    120.004
   1    6    5  Car  Car  Car    119.999
   5    8    9  Car  Cac O.co2    120.004
   5    8   10  Car  Cac O.co2    119.992
   9    8   10 O.co2  Cac O.co2    120.004


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