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6-Cyanoisoquinoline
6-Cyanoisoquinoline ID: API-28680
CAS:106778-42-1
Supplier:APIchem

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SMILES:c1ncc2c(c1)cc(cc2)C#N	ChemMol.com
FORMULA: C10H6N2
MASS: 154.1680
EXACT MASS: 154.0530982
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8274     0.0000 
   C   3    1.4310     0.8255     0.0000 
   C   4    0.8229     1.4305     1.6530     0.0000 
   C   5    1.4273     1.6525     1.4341     0.8241     0.0000 
   C   6    1.6483     1.4291     0.8272     1.4284     0.8268     0.0000 
   C   7    2.4733     2.1826     1.4296     2.1820     1.4300     0.8250 
   C   8    2.9735     2.8595     2.1856     2.4750     1.6509     1.4304 
   C   9    2.8536     2.9751     2.4786     2.1791     1.4263     1.6515 
   C  10    2.1781     2.4749     2.1857     1.4258     0.8223     1.4296 
   C  11    3.5910     3.7809     3.3036     2.8536     2.1798     2.4765 
   N  12    4.3622     4.5955     4.1304     3.5939     2.9737     3.3032 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8267     0.0000 
   C   9    1.4331     0.8299     0.0000 
   C  10    1.6520     1.4318     0.8237     0.0000 
   C  11    2.1871     1.4334     0.8250     1.4278     0.0000 
   N  12    2.9803     2.1877     1.6517     2.1841     0.8267     0.0000 




ATOMIC CHARGES
   C   1    0.0988840195
   N   2   -0.2423188703
   C   3    0.0988354079
   C   4    0.0206992401
   C   5    0.0037115741
   C   6    0.0192227769
   C   7    0.0022343859
   C   8    0.0103254324
   C   9    0.0684496470
   C  10    0.0103738372
   C  11    0.1004132083
   N  12   -0.1908306591


BOND ANGLES
   2    1    4  Nar  Car  Car    120.178
   1    2    3  Car  Nar  Car    119.936
   2    3    6  Nar  Car  Car    119.706
   1    4    5  Car  Car  Car    120.135
   4    5   10  Car  Car  Car    119.993
   4    5    6  Car  Car  Car    119.811
   6    5   10  Car  Car  Car    120.196
   3    6    5  Car  Car  Car    120.233
   5    6    7  Car  Car  Car    119.929
   3    6    7  Car  Car  Car    119.837
   6    7    8  Car  Car  Car    120.003
   7    8    9  Car  Car  Car    119.785
   8    9   10  Car  Car  Car    119.968
   8    9   11  Car  Car   C1    120.023
  10    9   11  Car  Car   C1    120.009
   5   10    9  Car  Car  Car    120.119
   9   11   12  Car   C1   N1    179.865


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