Sign In Join Free

Products Information


ID: 1701407948
Supplier:Focus Synthesis LLC.

Get a quote


SMILES:c1([N+](=O)[O-])c(ncc(c1)Br)NC1CC1	
FORMULA: C8H8BrN3O2
MASS: 258.0720
EXACT MASS: 256.9799885
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8215     0.0000 
   C   3    0.8328     1.5294     0.0000 
   N   4    1.4292     2.2335     0.8223     0.0000 
   N   5    1.4292     1.8249     0.8223     1.4324     0.0000 
   C   6    0.8263     1.3062     1.4363     1.6490     2.1843     0.0000 
   C   7    1.6456     1.6417     1.4241     2.1797     0.8192     2.4719 
   O   8    1.4305     0.8241     1.8379     2.6478     1.7499     2.0947 
   O   9    1.4291     0.8283     2.2446     2.8325     2.6430     1.4506 
   C  10    1.8310     1.4257     1.9679     2.7849     1.5871     2.5961 
   C  11    2.3844     2.1721     2.2404     2.9863     1.5811     3.2015 
   C  12    1.4075     2.0701     1.6354     1.4169     2.4576     0.8049 
   C  13    1.6354     2.4392     1.4075     0.8007     2.1618     1.4241 
  Br  14    2.1674     2.7120     2.4653     2.1707     3.2875     1.4116 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.2084     0.0000 
   O   9    2.4491     1.4252     0.0000 
   C  10    0.8258     0.6630     2.0877     0.0000 
   C  11    0.8162     1.4769     2.8916     0.8228     0.0000 
   C  12    2.9492     2.8120     2.2456     3.2372     3.7380     0.0000 
   C  13    2.8316     3.0395     2.8353     3.3165     3.6478     0.8328 
  Br  14    3.7610     3.5062     2.6723     3.9894     4.5375     0.8299 

              C  13     Br  14
              ----------------------
   C  13    0.0000 
  Br  14    1.4384     0.0000 



ATOMIC CHARGES
   C   1    0.3229896426
   N   2    0.0839252557
   C   3    0.2183478919
   N   4   -0.2217702723
   N   5   -0.2169921678
   C   6    0.0865864882
   C   7    0.0943443148
   O   8   -0.5759301639
   O   9    0.0415779325
   C  10    0.0233834663
   C  11    0.0233834663
   C  12    0.0599236478
   C  13    0.1074039306
  Br  14   -0.0471734327


BOND ANGLES
   2    1    3  Ntr  Car  Car    135.202
   2    1    6  Ntr  Car  Car    104.876
   3    1    6  Car  Car  Car    119.922
   1    2    8  Car  Ntr   O-    120.760
   1    2    9  Car  Ntr   O2    120.044
   8    2    9   O-  Ntr   O2    119.197
   1    3    4  Car  Car  Nar    119.427
   1    3    5  Car  Car  Npl    119.427
   4    3    5  Nar  Car  Npl    121.146
   3    4   13  Car  Nar  Car    120.271
   3    5    7  Car  Npl   C3    120.355
   1    6   12  Car  Car  Car    119.272
   5    7   10  Npl   C3   C3    149.499
   5    7   11  Npl   C3   C3    150.365
  10    7   11   C3   C3   C3     60.136
   7   10   11   C3   C3   C3     59.355
   7   11   10   C3   C3   C3     60.509
   6   12   13  Car  Car  Car    120.806
   6   12   14  Car  Car   Br    119.413
  13   12   14  Car  Car   Br    119.781
   4   13   12  Nar  Car  Car    120.302


TORSION ANGLES
   8    2    1    3      0.026
   8    2    1    6    179.974
   9    2    1    3    179.974
   9    2    1    6      0.026
   4    3    1    2    179.974
   4    3    1    6      0.026
   5    3    1    2      0.026
   5    3    1    6    179.974
  13    4    3    1      0.026
  13    4    3    5    179.974
   7    5    3    1      0.026
   7    5    3    4    179.974
  12    6    1    2    179.974
  12    6    1    3      0.026
  10    7    5    3      0.026
  11    7    5    3    179.974
  11   10    7    5    179.974
  11   10    7   11      0.026
  10   11    7    5    179.974
  10   11    7   10      0.026
  13   12    6    1      0.026
  14   12    6    1    179.974
   4   13   12    6      0.026
   4   13   12   14    179.974
   3    4   13   12      0.026
   7   11   10    7      0.026