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Products Information


ID: 1701407961
Supplier:Focus Synthesis LLC.

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SMILES:c12c(c[nH]c1ccnc2)Br	
FORMULA: C7H5BrN2
MASS: 197.0320
EXACT MASS: 195.9636102
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3256     0.0000 
   C   3    0.8112     1.3328     0.0000 
   C   4    1.3275     0.8281     0.8280     0.0000 
   C   5    0.8206     0.8125     1.3222     1.3263     0.0000 
   N   6    1.4244     2.4419     2.2104     2.7165     1.6397     0.0000 
  Br   7    1.4437     2.1434     0.8284     1.4915     2.1182     2.6349 
   C   8    0.8208     2.0998     1.4906     2.1378     1.4202     0.8250 
   C   9    1.4274     1.4910     2.1027     2.1394     0.8250     1.4201 
   C  10    1.6439     2.2099     2.4437     2.7172     1.4244     0.8122 

             Br   7      C   8      C   9      C  10
              --------------------------------------------
  Br   7    0.0000 
   C   8    1.8177     0.0000 
   C   9    2.8520     1.6451     0.0000 
   C  10    3.0541     1.4202     0.8250     0.0000 



ATOMIC CHARGES
   C   1    0.0445370686
   N   2   -0.2432042489
   C   3    0.0565998385
   C   4    0.1055585410
   C   5    0.0848995165
   N   6   -0.2422012419
  Br   7   -0.0472828783
   C   8    0.1008779581
   C   9    0.0397820795
   C  10    0.1004333670


BOND ANGLES
   3    1    5  Car  Car  Car    108.247
   3    1    8  Car  Car  Car    131.939
   5    1    8  Car  Car  Car    119.813
   4    2    5  Car  Nar  Car    107.878
   1    3    4  Car  Car  Car    108.167
   1    3    7  Car  Car   Br    123.404
   4    3    7  Car  Car   Br    128.429
   2    4    3  Nar  Car  Car    107.179
   1    5    2  Car  Car  Nar    108.529
   2    5    9  Nar  Car  Car    131.158
   1    5    9  Car  Car  Car    120.313
   8    6   10  Car  Nar  Car    120.319
   1    8    6  Car  Car  Nar    119.867
   5    9   10  Car  Car  Car    119.373
   6   10    9  Nar  Car  Car    120.313


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