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2,6-dichloronicotinic acid
2,6-dichloronicotinic acid ID: B184453
CAS:38496-18-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(nc(cc1)Cl)Cl)C(=O)O	
FORMULA: C6H3Cl2NO2
MASS: 191.9995
EXACT MASS: 190.9540837
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7458     0.0000 
   N   3    1.2843     0.7391     0.0000 
   C   4    0.7396     1.2894     1.9619     0.0000 
   C   5    0.7432     1.2915     1.4875     1.2792     0.0000 
   C   6    1.4879     1.2875     0.7426     2.2275     1.2935     0.0000 
   O   7    1.2859     1.9686     2.5702     0.7417     1.4787     2.6785 
  Cl   8    1.2864     0.7426     1.2875     1.4875     1.9673     1.9678 
   C   9    1.2875     1.4879     1.2864     1.9612     0.7468     0.7458 
   O  10    1.2876     1.4942     2.2333     0.7442     1.9630     2.6843 
  Cl  11    2.2270     1.9637     1.2875     2.9666     1.9673     0.7391 

              O   7     Cl   8      C   9      O  10     Cl  11
              -------------------------------------------------------
   O   7    0.0000 
  Cl   8    2.2292     0.0000 
   C   9    2.2255     2.2305     0.0000 
   O  10    1.2813     1.2951     2.5750     0.0000 
  Cl  11    3.3996     2.5750     1.2843     3.4078     0.0000 



ATOMIC CHARGES
   C   1    0.1082251127
   C   2    0.1455921631
   N   3   -0.2223395944
   C   4    0.3900582916
   C   5    0.0114229012
   C   6    0.1392857759
   O   7   -0.2404657951
  Cl   8   -0.0610837607
   C   9    0.0310747869
   O  10   -0.2404657951
  Cl  11   -0.0613040860


BOND ANGLES
   2    1    4  Car  Car  Cac    120.466
   2    1    5  Car  Car  Car    120.301
   4    1    5  Cac  Car  Car    119.233
   1    2    3  Car  Car  Nar    119.746
   1    2    8  Car  Car   Cl    119.589
   3    2    8  Nar  Car   Cl    120.665
   2    3    6  Car  Nar  Car    120.665
   1    4    7  Car  Cac O.co2    120.466
   1    4   10  Car  Cac O.co2    120.386
   7    4   10 O.co2  Cac O.co2    119.148
   1    5    9  Car  Car  Car    119.556
   9    6   11  Car  Car   Cl    119.746
   3    6    9  Nar  Car  Car    119.589
   3    6   11  Nar  Car   Cl    120.665
   5    9    6  Car  Car  Car    120.143


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