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4-chloro-2-methoxypyridine-3-carbonitrile
4-chloro-2-methoxypyridine-3-carbonitrile
ID: BP-11624
Supplier:BroadPharm

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SMILES:c1cnc(c(c1Cl)C#N)OC	
FORMULA: C7H5ClN2O
MASS: 168.5804
EXACT MASS: 168.0090405
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   N   3    1.0392     0.5999     0.0000 
   C   4    1.2000     1.0392     0.5999     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6001     0.0000 
   C   6    0.5999     1.0392     1.1999     1.0392     0.5999     0.0000 
  Cl   7    1.0374     1.5856     1.7979     1.5856     1.0374     0.5980 
   C   8    1.5854     1.7979     1.5854     1.0375     0.5979     1.0374 
   N   9    2.1755     2.3349     2.0277     1.4328     1.1550     1.6353 
   O  10    1.7956     1.5842     1.0368     0.5956     1.0340     1.5823 
   C  11    2.3935     2.1576     1.5822     1.1934     1.5804     2.1563 

             Cl   7      C   8      N   9      O  10      C  11
              -------------------------------------------------------
  Cl   7    0.0000 
   C   8    1.1979     0.0000 
   N   9    1.7416     0.5979     0.0000 
   O  10    2.0714     1.1943     1.3359     0.0000 
   C  11    2.6065     1.5802     1.4954     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0329612339
   C   2    0.1029684651
   N   3   -0.2095155887
   C   4    0.2356338689
   C   5    0.1319629311
   C   6    0.0733737676
  Cl   7   -0.0813351298
   C   8    0.1059995924
   N   9   -0.1906499379
   O  10   -0.4556518825
   C  11    0.2542526800


BOND ANGLES
   2    1    6  Car  Car  Car    119.992
   1    2    3  Car  Car  Nar    119.992
   2    3    4  Car  Nar  Car    120.015
   3    4   10  Nar  Car   O3    120.283
   5    4   10  Car  Car   O3    119.725
   3    4    5  Nar  Car  Car    119.992
   4    5    8  Car  Car   C1    119.996
   6    5    8  Car  Car   C1    120.012
   4    5    6  Car  Car  Car    119.992
   5    6    7  Car  Car   Cl    119.992
   1    6    7  Car  Car   Cl    119.992
   1    6    5  Car  Car  Car    120.015
   5    8    9  Car   C1   N1    150.004
   4   10   11  Car   O3   C3    179.729


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