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Products Information


ID: 1701407887
Supplier:Focus Synthesis LLC.

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SMILES:[N+](=O)(c1cc(cc(c1)Br)Cl)[O-]	
FORMULA: C6H3BrClNO2
MASS: 236.4505
EXACT MASS: 234.9035680
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8177     0.0000 
   C   3    1.4175     0.8214     0.0000 
   C   4    1.4334     0.8356     1.4355     0.0000 
   O   5    0.8338     1.4341     2.1833     1.6618     0.0000 
   O   6    0.8272     1.4261     1.6412     2.1913     1.4330     0.0000 
   C   7    2.1718     1.4259     0.8250     1.6527     2.8600     2.4662 
   C   8    2.1818     1.4355     1.6586     0.8214     2.4832     2.8616 
   C   9    2.4704     1.6527     1.4375     1.4259     2.9807     2.9749 
  Cl  10    2.8475     2.1785     1.4300     2.4734     3.5972     2.9676 
  Br  11    2.8616     2.1928     2.4859     1.4283     2.9868     3.6036 

              C   7      C   8      C   9     Cl  10     Br  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.4375     0.0000 
   C   9    0.8356     0.8250     0.0000 
  Cl  10    0.8208     2.1836     1.4302     0.0000 
  Br  11    2.1942     0.8273     1.4303     2.8606     0.0000 



ATOMIC CHARGES
   N   1    0.0809601155
   C   2    0.2913994950
   C   3    0.0866651759
   C   4    0.0820018131
   O   5   -0.5760068982
   O   6    0.0414816120
   C   7    0.0642745405
   C   8    0.0415157436
   C   9    0.0184949924
  Cl  10   -0.0820210403
  Br  11   -0.0487655497


BOND ANGLES
   2    1    5  Car  Ntr   O-    120.536
   2    1    6  Car  Ntr   O2    120.215
   5    1    6   O-  Ntr   O2    119.249
   1    2    3  Ntr  Car  Car    119.721
   1    2    4  Ntr  Car  Car    120.215
   3    2    4  Car  Car  Car    120.064
   2    3    7  Car  Car  Car    120.014
   2    4    8  Car  Car  Car    120.064
   3    7   10  Car  Car   Cl    120.665
   3    7    9  Car  Car  Car    119.921
   9    7   10  Car  Car   Cl    119.413
   4    8    9  Car  Car  Car    120.014
   4    8   11  Car  Car   Br    120.064
   9    8   11  Car  Car   Br    119.921
   7    9    8  Car  Car  Car    119.921


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