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methyl 4,6-dichloronicotinate
methyl 4,6-dichloronicotinate
ID: Cs00272
CAS:65973-52-6
Supplier:Clousem

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SMILES:n1c(cc(c(C(=O)OC)c1)Cl)Cl	
FORMULA: C7H5Cl2NO2
MASS: 206.0261
EXACT MASS: 204.9697338
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 
   C  12    6.0988     6.9846     6.6408     5.2734     4.0315     2.6403 

              O   7     Cl   8     Cl   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   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 
   C  12    1.5230     8.4844     5.4916     4.5759     3.0488     0.0000 




ATOMIC CHARGES
   N   1   -0.2321653278
   C   2    0.1392016264
   C   3    0.0423971522
   C   4    0.0677753554
   C   5    0.1053417361
   C   6    0.3436860253
   O   7   -0.4412742372
  Cl   8   -0.0613083764
  Cl   9   -0.0819016423
   C  10    0.1071031562
   O  11   -0.2448070266
   C  12    0.2559515588


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   C2    119.639
   4    5   10  Car  Car  Car    120.058
   6    5   10   C2  Car  Car    120.303
   5    6    7  Car   C2   O3    119.999
   5    6   11  Car   C2   O2    120.001
   7    6   11   O3   C2   O2    120.000
   6    7   12   C2   O3   C3    119.999
   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
   5    6    7   12    179.974
  11    6    7   12      0.026
   4    5   10    1      0.026
   6    5   10    1    179.974
   5   10    1    2      0.026