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Products Information


ID: 1701407927
Supplier:Focus Synthesis LLC.

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SMILES:n12c(c(cn1)CN)cccc2	
FORMULA: C8H9N3
MASS: 147.1772
EXACT MASS: 147.0796473
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8297     0.0000 
   N   3    0.8274     1.3371     0.0000 
   C   4    1.3349     0.8233     1.3303     0.0000 
   C   5    1.3440     1.3399     0.8297     0.8223     0.0000 
   C   6    0.8249     1.4306     1.5137     2.1140     2.1588     0.0000 
   C   7    1.4346     0.8272     2.1201     1.5097     2.1555     1.6512 
   C   8    1.4256     1.6495     2.2284     2.4597     2.7345     0.8181 
   C   9    1.6495     1.4256     2.4635     2.2240     2.7325     1.4267 
   C  10    2.1343     1.4520     2.1490     0.8355     1.4950     2.8639 
   N  11    2.7693     2.2036     2.5651     1.4419     1.7661     3.5558 

              C   7      C   8      C   9      C  10      N  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.4308     0.0000 
   C   9    0.8205     0.8297     0.0000 
   C  10    1.8277     3.0689     2.6403     0.0000 
   N  11    2.6557     3.8490     3.4643     0.8305     0.0000 



ATOMIC CHARGES
   N   1   -0.2284222114
   C   2    0.0818080353
   N   3   -0.1637579345
   C   4    0.0354133192
   C   5    0.1191637629
   C   6    0.1003602193
   C   7    0.0189739003
   C   8    0.0207316471
   C   9    0.0031305065
   C  10    0.1387085584
   N  11   -0.1261098030


BOND ANGLES
   2    1    3  Car  Nar  Nar    107.587
   2    1    6  Car  Nar  Car    119.676
   3    1    6  Nar  Nar  Car    132.737
   1    2    4  Nar  Car  Car    107.722
   1    2    7  Nar  Car  Car    119.959
   4    2    7  Car  Car  Car    132.319
   1    3    5  Nar  Nar  Car    108.396
   2    4   10  Car  Car   C3    122.181
   2    4    5  Car  Car  Car    109.027
   5    4   10  Car  Car   C3    128.793
   3    5    4  Nar  Car  Car    107.268
   1    6    8  Nar  Car  Car    120.378
   2    7    9  Car  Car  Car    119.810
   6    8    9  Car  Car  Car    119.946
   7    9    8  Car  Car  Car    120.231
   4   10   11  Car   C3   N3    119.877


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