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Products Information


ID: 1701407921
Supplier:Focus Synthesis LLC.

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SMILES:n1ccc(CN)cc1	
FORMULA: C6H8N2
MASS: 108.1411
EXACT MASS: 108.0687483
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.9691     0.0000 
   C   3    1.6541     1.4148     0.0000 
   C   4    0.8175     2.8470     1.4321     0.0000 
   C   5    0.8256     2.4720     1.4302     1.4216     0.0000 
   C   6    2.4757     0.8235     0.8217     2.1783     2.1872     0.0000 
   C   7    1.4250     2.1769     0.8339     0.8217     1.6483     1.4279 
   C   8    1.4355     1.6427     0.8251     1.6506     0.8294     1.4340 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    1.4345     0.0000 



ATOMIC CHARGES
   N   1   -0.2423377509
   N   2   -0.1262149329
   C   3   -0.0000970274
   C   4    0.0986054886
   C   5    0.0986054886
   C   6    0.1357175847
   C   7    0.0178605746
   C   8    0.0178605746


BOND ANGLES
   4    1    5  Car  Nar  Car    119.810
   6    3    8   C3  Car  Car    121.114
   7    3    8  Car  Car  Car    119.692
   6    3    7   C3  Car  Car    119.195
   1    4    7  Nar  Car  Car    120.770
   1    5    8  Nar  Car  Car    120.315
   2    6    3   N3   C3  Car    118.628
   3    7    4  Car  Car  Car    119.774
   3    8    5  Car  Car  Car    119.639


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