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4,6-dichloronicotinic acid
4,6-dichloronicotinic acid
ID: Cs00271
CAS:73027-79-9
Supplier:Clousem

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SMILES:n1c(cc(c(C(=O)O)c1)Cl)Cl	
FORMULA: C6H3Cl2NO2
MASS: 191.9995
EXACT MASS: 190.9540837
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.5257     0.0000 
   C   3    2.6379     1.5203     0.0000 
   C   4    3.0460     2.6380     1.5258     0.0000 
   C   5    2.6363     3.0460     2.6395     1.5231     0.0000 
   C   6    4.0305     4.5690     4.0284     2.6331     1.5230     0.0000 
   O   7    4.5759     5.4977     5.2798     4.0290     2.6403     1.5258 
  Cl   8    2.6363     1.5230     2.6396     4.0327     4.5690     6.0920 
  Cl   9    4.5690     4.0264     2.6363     1.5230     2.6427     3.0460 
   C  10    1.5230     2.6394     3.0460     2.6363     1.5202     2.6395 
   O  11    5.2742     5.4866     4.5634     3.0377     2.6379     1.5230 

              O   7     Cl   8     Cl   9      C  10      O  11
              -------------------------------------------------------
   O   7    0.0000 
  Cl   8    6.9847     0.0000 
  Cl   9    4.5718     5.2759     0.0000 
   C  10    3.0529     4.0284     4.0305     0.0000 
   O  11    2.6403     6.9756     2.6331     4.0294     0.0000 



ATOMIC CHARGES
   N   1   -0.2321635039
   C   2    0.1392016421
   C   3    0.0423989481
   C   4    0.0679130645
   C   5    0.1094629828
   C   6    0.3900845234
   O   7   -0.2404660253
  Cl   8   -0.0613083764
  Cl   9   -0.0818998392
   C  10    0.1072426091
   O  11   -0.2404660253


BOND ANGLES
   2    1   10  Car  Nar  Car    119.941
   1    2    3  Nar  Car  Car    120.000
   1    2    8  Nar  Car   Cl    119.703
   3    2    8  Car  Car   Cl    120.297
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.938
   3    4    9  Car  Car   Cl    119.702
   5    4    9  Car  Car   Cl    120.360
   4    5    6  Car  Car  Cac    119.639
   4    5   10  Car  Car  Car    120.058
   6    5   10  Cac  Car  Car    120.303
   5    6    7  Car  Cac O.co2    119.999
   5    6   11  Car  Cac O.co2    120.001
   7    6   11 O.co2  Cac O.co2    120.000
   1   10    5  Nar  Car  Car    120.063


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