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Products Information


ID: 1701407963
Supplier:Focus Synthesis LLC.

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SMILES:c1(c2c([nH]c1)cccn2)Br	
FORMULA: C7H5BrN2
MASS: 197.0320
EXACT MASS: 195.9636102
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8226     0.0000 
   N   3    1.3360     1.3304     0.0000 
   C   4    0.8325     1.3416     0.8325     0.0000 
   C   5    1.3337     0.8225     0.8213     1.3429     0.0000 
   N   6    1.5028     0.8250     2.1109     2.1548     1.4272     0.0000 
  Br   7    0.8306     1.4563     2.1487     1.4961     2.1311     1.8302 
   C   8    2.2321     1.4362     2.4648     2.7446     1.6550     0.8321 
   C   9    2.1139     1.4273     1.5032     2.1565     0.8250     1.6492 
   C  10    2.4666     1.6550     2.2316     2.7452     1.4362     1.4314 

             Br   7      C   8      C   9      C  10
              --------------------------------------------
  Br   7    0.0000 
   C   8    2.6552     0.0000 
   C   9    2.8643     1.4314     0.0000 
   C  10    3.0775     0.8225     0.8321     0.0000 



ATOMIC CHARGES
   C   1    0.0727260905
   C   2    0.1065444574
   N   3   -0.2417338550
   C   4    0.1070808712
   C   5    0.0994890147
   N   6   -0.2417675659
  Br   7   -0.0457593246
   C   8    0.0989523229
   C   9    0.0222423402
   C  10    0.0222256488


BOND ANGLES
   2    1    4  Car  Car  Car    108.306
   2    1    7  Car  Car   Br    123.497
   4    1    7  Car  Car   Br    128.197
   1    2    5  Car  Car  Car    108.338
   1    2    6  Car  Car  Nar    131.597
   5    2    6  Car  Car  Nar    120.064
   4    3    5  Car  Nar  Car    108.578
   1    4    3  Car  Car  Nar    106.712
   2    5    9  Car  Car  Car    120.070
   2    5    3  Car  Car  Nar    108.067
   3    5    9  Nar  Car  Car    131.863
   2    6    8  Car  Nar  Car    120.154
   6    8   10  Nar  Car  Car    119.782
   5    9   10  Car  Car  Car    120.142
   8   10    9  Car  Car  Car    119.788


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