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Products Information


ID: 1701407949
Supplier:Focus Synthesis LLC.

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SMILES:c1(ncc(cc1N)Br)NC1CC1	
FORMULA: C8H10BrN3
MASS: 228.0891
EXACT MASS: 227.0058093
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8288     0.0000 
   N   3    0.8252     1.4288     0.0000 
   C   4    0.8288     1.4368     1.4347     0.0000 
   C   5    1.4312     1.6498     0.8248     2.1893     0.0000 
   C   6    1.4332     1.6578     2.1886     0.8267     2.8644     0.0000 
   C   7    1.9718     1.8369     1.5885     2.7940     0.8216     3.3474 
   C   8    2.2522     2.3953     1.5904     2.9996     0.8210     3.6854 
   C   9    1.6518     1.4347     2.4770     1.4288     2.9783     0.8231 
   C  10    1.4288     0.8252     2.1813     1.6518     2.4750     1.4311 
   N  11    1.4384     2.1949     1.6662     0.8273     2.4910     1.4288 
  Br  12    2.4785     2.1886     3.3037     2.1846     3.7854     1.4288 

              C   7      C   8      C   9      C  10      N  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8248     0.0000 
   C   9    3.2700     3.7738     0.0000 
   C  10    2.6028     3.2118     0.8288     0.0000 
   N  11    3.2261     3.2292     2.1821     2.4791     0.0000 
  Br  12    4.0173     4.5687     0.8267     1.4332     2.8576     0.0000 




ATOMIC CHARGES
   C   1    0.1643256646
   N   2   -0.2258086781
   N   3   -0.2209711609
   C   4    0.1224548530
   C   5    0.0941920968
   C   6    0.0292061538
   C   7    0.0233813971
   C   8    0.0233813971
   C   9    0.0551491500
   C  10    0.1070890146
   N  11   -0.1250630884
  Br  12   -0.0473367998


BOND ANGLES
   2    1    3  Nar  Car  Npl    119.503
   2    1    4  Nar  Car  Car    120.175
   3    1    4  Npl  Car  Car    120.322
   1    2   10  Car  Nar  Car    119.503
   1    3    5  Car  Npl   C3    120.322
   1    4    6  Car  Car  Car    119.924
   1    4   11  Car  Car  Npl    120.573
   6    4   11  Car  Car  Npl    119.503
   3    5    7  Npl   C3   C3    149.530
   3    5    8  Npl   C3   C3    150.184
   7    5    8   C3   C3   C3     60.286
   4    6    9  Car  Car  Car    120.007
   5    7    8   C3   C3   C3     59.822
   5    8    7   C3   C3   C3     59.892
   6    9   12  Car  Car   Br    120.007
   6    9   10  Car  Car  Car    120.070
  10    9   12  Car  Car   Br    119.924
   2   10    9  Nar  Car  Car    120.322


TORSION ANGLES
  10    2    1    3    179.974
  10    2    1    4      0.026
   5    3    1    2      0.026
   5    3    1    4    179.974
   6    4    1    2      0.026
   6    4    1    3    179.974
  11    4    1    2    179.974
  11    4    1    3      0.026
   7    5    3    1      0.026
   8    5    3    1    179.974
   9    6    4    1      0.026
   9    6    4   11    179.974
   8    7    5    3    179.974
   8    7    5    8      0.026
   7    8    5    3    179.974
   7    8    5    7      0.026
  12    9    6    4    179.974
  10    9    6    4      0.026
   9   10    2    1      0.026
   6    9   10    2      0.026
  12    9   10    2    179.974
   5    8    7    5      0.026