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Products Information


ID: 1701407922
Supplier:Focus Synthesis LLC.

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SMILES:n1cncc(c1)CN	
FORMULA: C5H7N3
MASS: 109.1292
EXACT MASS: 109.0639972
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.4345     0.0000 
   C   3    1.4318     1.4273     0.0000 
   C   4    0.8263     0.8311     1.6517     0.0000 
   C   5    0.8175     1.6494     0.8330     1.4237     0.0000 
   C   6    1.6489     0.8173     0.8250     1.4261     1.4303     0.0000 
   N   7    2.7349     2.2814     1.3079     2.8102     2.1011     1.4650 
   C   8    2.1770     2.1811     0.8211     2.4727     1.4286     1.4348 

              N   7      C   8
              ----------------------
   N   7    0.0000 
   C   8    0.8297     0.0000 



ATOMIC CHARGES
   N   1   -0.2227044717
   N   2   -0.2227044717
   C   3    0.0351885901
   C   4    0.1989013972
   C   5    0.0993639691
   C   6    0.0993639691
   N   7   -0.1261099076
   C   8    0.1387009255


BOND ANGLES
   4    1    5  Car  Nar  Car    120.022
   4    2    6  Car  Nar  Car    119.801
   5    3    6  Car  Car  Car    119.236
   5    3    8  Car  Car   C3    119.460
   6    3    8  Car  Car   C3    121.304
   1    4    2  Nar  Car  Nar    119.883
   1    5    3  Nar  Car  Car    120.345
   2    6    3  Nar  Car  Car    120.713
   3    8    7  Car   C3   N3    104.806


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