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Nicorandil 2-[(3-pyridinylcarbonyl)amino]ethyl nitrate
Nicorandil
2-[(3-pyridinylcarbonyl)amino]ethyl nitrate ID: BBC/474
CAS:65141-46-0
Supplier:Aronis

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SMILES:O=C(NCCO[N+](=O)[O-])c1cnccc1	
FORMULA: C8H9N3O4
MASS: 211.1748
EXACT MASS: 211.0593058
INTERATOMIC DISTANCES

              O   1      C   2      N   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.8250     0.0000 
   N   3    1.4289     0.8249     0.0000 
   C   4    1.6500     1.4289     0.8250     0.0000 
   C   5    2.4750     2.1827     1.4290     0.8250     0.0000 
   O   6    2.9746     2.8579     2.1828     1.4290     0.8250     0.0000 
   N   7    3.7806     3.5960     2.8579     2.1827     1.4289     0.8249 
   O   8    4.3655     4.2868     3.5961     2.8579     2.1827     1.4289 
   O   9    4.1250     3.7806     2.9746     2.4750     1.6500     1.4289 
   C  10    1.4290     0.8250     1.4289     2.1827     2.8579     3.5961 
   C  11    1.6501     1.4290     2.1827     2.8579     3.5961     4.2869 
   N  12    2.4750     2.1827     2.8578     3.5960     4.2868     5.0183 
   C  13    2.9746     2.4750     2.9745     3.7806     4.3655     5.1521 
   C  14    2.8579     2.1828     2.4750     3.3000     3.7807     4.5935 
   C  15    2.1828     1.4290     1.6500     2.4750     2.9746     3.7807 

              N   7      O   8      O   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    0.8250     0.0000 
   O   9    0.8250     1.4290     0.0000 
   C  10    4.2868     5.0183     4.3655     0.0000 
   C  11    5.0183     5.7158     5.1521     0.8250     0.0000 
   N  12    5.7157     6.4434     5.7749     1.4289     0.8249     0.0000 
   C  13    5.7749     6.5482     5.7157     1.6500     1.4289     0.8250 
   C  14    5.1521     5.9492     5.0183     1.4290     1.6500     1.4289 
   C  15    4.3655     5.1521     4.2868     0.8250     1.4290     1.6500 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.8249     0.0000 
   C  15    1.4289     0.8250     0.0000 



ATOMIC CHARGES
   O   1   -0.2683134703
   C   2    0.2664129425
   N   3   -0.1973499345
   C   4    0.1708033786
   C   5    0.3189709575
   O   6   -0.1981307140
   N   7    0.2851722866
   O   8    0.0934058895
   O   9   -0.5338259266
   C  10    0.0741707231
   C  11    0.1034109322
   N  12   -0.2421674051
   C  13    0.0988878399
   C  14    0.0208279889
   C  15    0.0077245117


BOND ANGLES
   1    2    3   O2   C2  Nam    120.002
   1    2   10   O2   C2  Car    119.999
   3    2   10  Nam   C2  Car    119.999
   2    3    4   C2  Nam   C3    119.999
   3    4    5  Nam   C3   C3    120.002
   4    5    6   C3   C3   O2    120.002
   5    6    7   C3   O2  Ntr    119.999
   6    7    8   O2  Ntr   O2    119.999
   6    7    9   O2  Ntr   O-    120.002
   8    7    9   O2  Ntr   O-    119.999
   2   10   11   C2  Car  Car    120.002
   2   10   15   C2  Car  Car    119.999
  11   10   15  Car  Car  Car    119.999
  10   11   12  Car  Car  Nar    119.999
  11   12   13  Car  Nar  Car    120.002
  12   13   14  Nar  Car  Car    120.002
  13   14   15  Car  Car  Car    119.999
  10   15   14  Car  Car  Car    119.999


TORSION ANGLES
   1    2    3    4      0.026
  10    2    3    4    179.974
   2    3    4    5    179.974
   3    4    5    6    179.974
   4    5    6    7    179.974
   5    6    7    8    179.974
   5    6    7    9      0.026
   1    2   10   11      0.026
   1    2   10   15    179.974
   3    2   10   11    179.974
   3    2   10   15      0.026
   2   10   11   12    179.974
  15   10   11   12      0.026
  10   11   12   13      0.026
  11   12   13   14      0.026
  12   13   14   15      0.026
  13   14   15   10      0.026
   2   10   15   14    179.974
  11   10   15   14      0.026