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4-Piperidin-4-yl-benzonitrile 1HCl salt
4-Piperidin-4-yl-benzonitrile 1HCl salt ID: B204126
CAS:162997-34-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1c1ccc(cc1)C#N	
FORMULA: C12H14N2
MASS: 186.2530
EXACT MASS: 186.1156985
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4350     0.0000 
   N   3    0.7534     0.4350     0.0000 
   C   4    0.8700     0.7534     0.4350     0.0000 
   C   5    0.7534     0.8700     0.7534     0.4350     0.0000 
   C   6    0.4350     0.7534     0.8700     0.7534     0.4350     0.0000 
   C   7    0.8283     1.2633     1.5271     1.4692     1.1174     0.7158 
   C   8    0.7194     1.1127     1.2633     1.1104     0.7158     0.3933 
   C   9    1.1220     1.4726     1.5288     1.2633     0.8283     0.7194 
   C  10    1.4726     1.8592     1.9530     1.6982     1.2632     1.1126 
   C  11    1.5287     1.9530     2.1332     1.9517     1.5270     1.2632 
   C  12    1.2632     1.6982     1.9517     1.8564     1.4691     1.1103 
   C  13    1.9569     2.3852     2.5725     2.3847     1.9563     1.7025 
   N  14    3.1925     3.6248     3.8225     3.6245     3.1921     2.9525 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.4350     0.0000 
   C   9    0.7534     0.4350     0.0000 
   C  10    0.8699     0.7533     0.4349     0.0000 
   C  11    0.7533     0.8699     0.7533     0.4350     0.0000 
   C  12    0.4349     0.7533     0.8699     0.7534     0.4350     0.0000 
   C  13    1.1542     1.3092     1.1555     0.7582     0.4393     0.7562 
   N  14    2.3715     2.5592     2.3721     1.9440     1.6893     1.9433 

              C  13      N  14
              ----------------------
   C  13    0.0000 
   N  14    1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.0231987804
   C   2    0.0890319203
   N   3   -0.2180289541
   C   4    0.0890319203
   C   5    0.0231987804
   C   6    0.0251961441
   C   7   -0.0035871013
   C   8   -0.0223717743
   C   9   -0.0035871013
   C  10    0.0099535551
   C  11    0.0684279871
   C  12    0.0099535551
   C  13    0.1004129483
   N  14   -0.1908306601


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3   N3    120.001
   2    3    4   C3   N3   C3    119.997
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   1    6    5   C3   C3   C3    119.997
   5    6    8   C3   C3  Car    119.506
   1    6    8   C3   C3  Car    120.497
   8    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    119.997
   6    8    7   C3  Car  Car    119.506
   6    8    9   C3  Car  Car    120.497
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    119.997
  10   11   13  Car  Car   C1    120.262
  12   11   13  Car  Car   C1    119.741
   7   12   11  Car  Car  Car    120.001
  11   13   14  Car   C1   N1    179.739


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