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4-CHLORO-7-FLUORO-QUINOLINE-3-CARBONITRILE
4-CHLORO-7-FLUORO-QUINOLINE-3-CARBONITRILE
ID: BP-11137
CAS:622329-70-4
Supplier:BroadPharm

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SMILES:c12c(c(C#N)cnc1cc(cc2)F)Cl	
FORMULA: C10H4ClFN2
MASS: 206.6036
EXACT MASS: 206.0047040
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.9354     0.0000 
   C   3    1.6208     0.9390     0.0000 
   C   4    0.9375     1.6238     1.8724     0.0000 
   N   5    1.6202     1.8750     1.6223     0.9334     0.0000 
   C   6    2.4703     1.6167     0.9319     2.8043     2.4758     0.0000 
   N   7    3.3573     2.4606     1.8559     3.7283     3.3622     0.9241 
   C   8    1.6223     2.4784     2.8094     0.9370     1.6208     3.7413 
   C   9    0.9390     1.6208     2.4784     1.6259     2.4784     3.2375 
   C  10    1.8724     1.6259     0.9375     1.6208     0.9370     1.6217 
   C  11    1.8760     2.8115     3.3785     1.6250     2.4777     4.2879 
  Cl  12    1.6166     0.9292     1.6187     2.4733     2.8042     1.8647 
   C  13    1.6250     2.4784     3.2458     1.8760     2.8094     4.0773 
   F  14    2.8130     3.7484     4.2944     2.4818     3.2458     5.2115 

              N   7      C   8      C   9      C  10      C  11     Cl  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.6653     0.0000 
   C   9    4.0639     1.8750     0.0000 
   C  10    2.4644     2.4777     2.8115     0.0000 
   C  11    5.1983     0.9370     1.6259     3.2458     0.0000 
  Cl  12    2.4614     3.2389     1.8683     2.4747     3.3741     0.0000 
   C  13    4.9390     1.6223     0.9390     3.3785     0.9375     2.8073 
   F  14    6.1260     1.6250     2.4812     4.0850     0.9370     4.2894 

              C  13      F  14
              ----------------------
   C  13    0.0000 
   F  14    1.6223     0.0000 



ATOMIC CHARGES
   C   1    0.0290752958
   C   2    0.0702037829
   C   3    0.0980816467
   C   4    0.0844035261
   N   5   -0.2430061900
   C   6    0.1028451586
   N   7   -0.1907539976
   C   8    0.0487424234
   C   9    0.0046642948
   C  10    0.1098991255
   C  11    0.1416452567
  Cl  12   -0.0814438650
   C  13    0.0297639115
   F  14   -0.2041203695


BOND ANGLES
   2    1    4  Car  Car  Car    120.219
   2    1    9  Car  Car  Car    119.691
   4    1    9  Car  Car  Car    120.090
   1    2    3  Car  Car  Car    119.691
   1    2   12  Car  Car   Cl    120.219
   3    2   12  Car  Car   Cl    120.090
   2    3    6  Car  Car   C1    119.564
   2    3   10  Car  Car  Car    120.090
   6    3   10   C1  Car  Car    120.346
   1    4    5  Car  Car  Nar    120.001
   1    4    8  Car  Car  Car    119.873
   5    4    8  Nar  Car  Car    120.125
   4    5   10  Car  Nar  Car    120.125
   3    6    7  Car   C1   N1    179.687
   4    8   11  Car  Car  Car    120.254
   1    9   13  Car  Car  Car    119.820
   3   10    5  Car  Car  Nar    119.873
  13   11   14  Car  Car    F    119.873
   8   11   13  Car  Car  Car    119.873
   8   11   14  Car  Car    F    120.254
   9   13   11  Car  Car  Car    120.090


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    9    179.974
  12    2    1    4    179.974
  12    2    1    9      0.026
   6    3    2    1    179.974
   6    3    2   12      0.026
  10    3    2    1      0.026
  10    3    2   12    179.974
   5    4    1    2      0.026
   5    4    1    9    179.974
   8    4    1    2    179.974
   8    4    1    9      0.026
  10    5    4    1      0.026
  10    5    4    8    179.974
   7    6    3    2    179.974
   7    6    3   10      0.026
  11    8    4    1      0.026
  11    8    4    5    179.974
  13    9    1    2    179.974
  13    9    1    4      0.026
   3   10    5    4      0.026
  14   11   13    9    179.974
   8   11   13    9      0.026
  11   13    9    1      0.026
   4    8   11   13      0.026
   4    8   11   14    179.974
   2    3   10    5      0.026
   6    3   10    5    179.974