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3-methylpyridine-2-carbonitrile
3-methylpyridine-2-carbonitrile
ID: BP-11859
CAS:20970-75-6
Supplier:BroadPharm

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SMILES:c1cnc(c(c1)C)C#N	
FORMULA: C7H6N2
MASS: 118.1359
EXACT MASS: 118.0530982
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   N   3    1.0391     0.6000     0.0000 
   C   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   C   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   C   8    1.7979     1.5854     1.0374     0.5979     1.0374     1.5854 
   N   9    1.3145     1.0046     0.4395     0.3095     0.9025     1.2769 

              C   7      C   8      N   9
              ---------------------------------
   C   7    0.0000 
   C   8    1.1979     0.0000 
   N   9    1.3388     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0204015328
   C   2    0.0996122594
   N   3   -0.2338486138
   C   4    0.1451581559
   C   5    0.0056772828
   C   6   -0.0004911605
   C   7    0.0333325655
   C   8    0.1194270664
   N   9   -0.1892690884


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    5  Nar  Car  Car    120.001
   3    4    8  Nar  Car   C1    119.995
   5    4    8  Car  Car   C1    120.004
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    120.004
   6    5    7  Car  Car   C3    119.995
   1    6    5  Car  Car  Car    119.999
   4    8    9  Car   C1   N1     30.004


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