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5-chloro-1H-indole-2-carboxylic acid
5-chloro-1H-indole-2-carboxylic acid
ID: BP-11766
CAS:10517-21-2
Supplier:BroadPharm

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SMILES:c1([nH]c2c(c1)cc(cc2)Cl)C(=O)O	
FORMULA: C9H6ClNO2
MASS: 195.6024
EXACT MASS: 195.0087061
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6026     0.0000 
   C   3    0.6026     0.9750     0.0000 
   C   4    0.9724     0.9726     0.6008     0.0000 
   C   5    0.9724     0.6008     0.9726     0.6000     0.0000 
   C   6    0.6000     1.0715     1.0715     1.5542     1.5542     0.0000 
   C   7    1.5616     1.5380     1.0933     0.5975     1.0378     2.1280 
   O   8    1.0341     1.2503     1.6034     1.9956     1.8336     0.5954 
   C   9    1.5616     1.0933     1.5380     1.0378     0.5975     2.1280 
   C  10    1.9853     1.7907     1.6192     1.0375     1.1985     2.5800 
   O  11    1.0341     1.6033     1.2503     1.8336     1.9955     0.5953 
   C  12    1.9853     1.6192     1.7907     1.1985     1.0375     2.5800 
  Cl  13    2.5508     2.3871     2.1280     1.5829     1.7960     3.1371 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.5905     0.0000 
   C   9    1.2000     2.3390     0.0000 
   C  10    0.6010     2.9727     1.0398     0.0000 
   O  11    2.3390     1.0333     2.5905     2.8665     0.0000 
   C  12    1.0398     2.8665     0.6010     0.6000     2.9727     0.0000 
  Cl  13    1.0375     3.5549     1.5863     0.5975     3.3760     1.0378 

             Cl  13
              -----------
  Cl  13    0.0000 



ATOMIC CHARGES
   C   1    0.1607779192
   N   2   -0.2386918465
   C   3    0.0273617394
   C   4    0.0202025424
   C   5    0.0815978383
   C   6    0.4050801007
   C   7    0.0129415211
   O   8   -0.2388499111
   C   9    0.0199656258
   C  10    0.0577690801
   O  11   -0.2388499111
   C  12    0.0129385004
  Cl  13   -0.0822431988


BOND ANGLES
   2    1    3  Nar  Car  Car    107.998
   2    1    6  Nar  Car  Cac    126.001
   3    1    6  Car  Car  Cac    126.001
   1    2    5  Car  Nar  Car    107.816
   1    3    4  Car  Car  Car    107.816
   3    4    7  Car  Car  Car    131.676
   3    4    5  Car  Car  Car    108.185
   5    4    7  Car  Car  Car    120.140
   2    5    9  Nar  Car  Car    131.676
   2    5    4  Nar  Car  Car    108.185
   4    5    9  Car  Car  Car    120.140
   1    6    8  Car  Cac O.co2    119.790
   1    6   11  Car  Cac O.co2    119.795
   8    6   11 O.co2  Cac O.co2    120.415
   4    7   10  Car  Car  Car    119.917
   5    9   12  Car  Car  Car    119.917
   7   10   13  Car  Car   Cl    119.917
   7   10   12  Car  Car  Car    119.944
  12   10   13  Car  Car   Cl    120.140
   9   12   10  Car  Car  Car    119.944


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