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4-iodo-2-methoxypyridine-3-carbonitrile
4-iodo-2-methoxypyridine-3-carbonitrile
ID: BP-11722
Supplier:BroadPharm

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SMILES:c1cnc(c(c1I)C#N)OC	
FORMULA: C7H5IN2O
MASS: 260.0319
EXACT MASS: 259.9446608
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    1.0393     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0393     0.6001     0.0000 
   C   6    0.6000     1.0393     1.2001     1.0393     0.6000     0.0000 
   I   7    1.0374     1.5856     1.7980     1.5856     1.0374     0.5979 
   C   8    1.5855     1.7980     1.5856     1.0375     0.5980     1.0375 
   N   9    2.1756     2.3350     2.0278     1.4329     1.1551     1.6354 
   O  10    1.7957     1.5843     1.0369     0.5957     1.0341     1.5824 
   C  11    2.3935     2.1577     1.5823     1.1935     1.5804     2.1564 

              I   7      C   8      N   9      O  10      C  11
              -------------------------------------------------------
   I   7    0.0000 
   C   8    1.1980     0.0000 
   N   9    1.7416     0.5979     0.0000 
   O  10    2.0715     1.1943     1.3359     0.0000 
   C  11    2.6066     1.5802     1.4954     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0273450549
   C   2    0.1025365509
   N   3   -0.2095410178
   C   4    0.2352113977
   C   5    0.1267863330
   C   6    0.0457819247
   I   7   -0.0416175470
   C   8    0.1055692922
   N   9   -0.1906634988
   O  10   -0.4556609995
   C  11    0.2542525097


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Nar    120.001
   2    3    4  Car  Nar  Car    119.999
   3    4   10  Nar  Car   O3    120.279
   5    4   10  Car  Car   O3    119.720
   3    4    5  Nar  Car  Car    120.001
   4    5    8  Car  Car   C1    119.991
   6    5    8  Car  Car   C1    120.008
   4    5    6  Car  Car  Car    120.001
   5    6    7  Car  Car    I    120.001
   1    6    7  Car  Car    I    120.001
   1    6    5  Car  Car  Car    119.999
   5    8    9  Car   C1   N1    150.009
   4   10   11  Car   O3   C3    179.724


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