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5-Cyano-3-pyridinecarboxylic acid methyl ester
5-Cyano-3-pyridinecarboxylic acid methyl ester ID: API-28677
CAS:106726-82-3
Supplier:APIchem

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SMILES:c1(cc(cnc1)C#N)C(=O)OC	ChemMol.com
FORMULA: C8H6N2O2
MASS: 162.1454
EXACT MASS: 162.0429274
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.4340     0.0000 
   C   3    0.8242     1.6530     0.0000 
   C   4    0.8305     0.8271     1.4327     0.0000 
   C   5    1.4273     1.4309     0.8229     1.6520     0.0000 
   C   6    1.6525     0.8254     1.4305     1.4312     0.8274     0.0000 
   C   7    0.8250     2.1887     1.4271     1.4350     2.1800     2.4775 
   O   8    1.4338     2.8677     1.6446     2.1963     2.4675     2.9763 
   O   9    1.4188     2.4713     2.1721     1.6442     2.8461     2.9675 
   C  10    2.1706     3.2914     2.8466     2.4643     3.5826     3.7703 
   C  11    2.1861     2.1906     1.4313     2.4833     0.8313     1.4365 
   N  12    2.9838     2.9888     2.1914     3.3146     1.6627     2.1966 

              C   7      O   8      O   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8365     0.0000 
   O   9    0.8184     1.4426     0.0000 
   C  10    1.4195     1.6640     0.8202     0.0000 
   C  11    2.8584     2.9643     3.5887     4.2779     0.0000 
   N  12    3.6015     3.5871     4.3635     5.0148     0.8314     0.0000 




ATOMIC CHARGES
   C   1    0.0954242715
   N   2   -0.2413996749
   C   3    0.0198606061
   C   4    0.1053330683
   C   5    0.0877746795
   C   6    0.1091046253
   C   7    0.3428715467
   O   8   -0.2448368198
   O   9   -0.4412926800
   C  10    0.2559512116
   C  11    0.1019900845
   N  12   -0.1907809188


BOND ANGLES
   4    1    7  Car  Car   C2    120.186
   3    1    7  Car  Car   C2    119.852
   3    1    4  Car  Car  Car    119.962
   4    2    6  Car  Nar  Car    120.012
   1    3    5  Car  Car  Car    120.123
   1    4    2  Car  Car  Nar    119.788
   3    5   11  Car  Car   C1    119.818
   6    5   11  Car  Car   C1    119.999
   3    5    6  Car  Car  Car    120.184
   2    6    5  Nar  Car  Car    119.930
   1    7    8  Car   C2   O2    119.297
   1    7    9  Car   C2   O3    119.393
   8    7    9   O2   C2   O3    121.310
   7    9   10   C2   O3   C3    120.069
   5   11   12  Car   C1   N1    179.974


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