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Products Information


ID: 1701407978
Supplier:Focus Synthesis LLC.

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SMILES:C1(=O)NC2(c3c(N1)c(Br)ccc3)CCC2	
FORMULA: C11H11BrN2O
MASS: 267.1218
EXACT MASS: 266.0054750
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4252     0.0000 
   N   3    0.8293     1.6448     0.0000 
   N   4    0.8213     0.8255     1.4282     0.0000 
   C   5    1.4318     1.4246     0.8234     1.6503     0.0000 
   C   6    1.6489     0.8210     1.4252     1.4282     0.8234     0.0000 
   C   7    2.1766     0.8256     2.4703     1.4253     2.1806     1.4282 
   O   8    0.8251     2.1823     1.4303     1.4295     2.1833     2.4740 
  Br   9    2.4590     1.4241     2.9620     1.6376     2.8488     2.1759 
   C  10    2.4652     1.4205     2.1691     2.1751     1.4169     0.8163 
   C  11    1.6503     2.1770     0.8210     2.1799     0.8250     1.6484 
   C  12    2.2516     1.9650     1.5883     2.3945     0.8198     1.1604 
   C  13    2.9658     1.6433     2.8463     2.4688     2.1725     1.4211 
   C  14    2.4095     2.5779     1.5980     2.8008     1.1747     1.8529 
   C  15    2.8463     1.4211     2.9623     2.1740     2.4646     1.6412 

              C   7      O   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.8548     0.0000 
  Br   9    0.8211     2.9625     0.0000 
   C  10    1.6503     3.2902     2.4714     0.0000 
   C  11    2.9710     2.1786     3.5841     2.1724     0.0000 
   C  12    2.5669     2.9928     3.3346     1.2290     1.1686     0.0000 
   C  13    1.4296     3.7734     2.1839     0.8250     2.9652     2.0517 
   C  14    3.2796     3.0010     3.9965     2.0644     0.8322     0.8371 
   C  15    0.8219     3.5875     1.4304     1.4267     3.2896     2.5949 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.8883     0.0000 
   C  15    0.8251     3.4011     0.0000 



ATOMIC CHARGES
   C   1    0.3436932476
   C   2    0.0786716743
   N   3   -0.1861400366
   N   4   -0.1607325837
   C   5    0.1000479050
   C   6    0.0115065989
   C   7    0.0496582327
   O   8   -0.2488082914
  Br   9   -0.0476553441
   C  10   -0.0013610329
   C  11    0.0243630615
   C  12    0.0243630615
   C  13    0.0003196014
   C  14    0.0040904706
   C  15    0.0079834352


BOND ANGLES
   3    1    4  Nam   C2  Nam    119.818
   3    1    8  Nam   C2   O2    119.669
   4    1    8  Nam   C2   O2    120.513
   4    2    6  Nam  Car  Car    120.317
   4    2    7  Nam  Car  Car    119.369
   6    2    7  Car  Car  Car    120.314
   1    3    5   C2  Nam   C3    120.071
   1    4    2   C2  Nam  Car    119.865
   3    5   11  Nam   C3   C3     59.744
   3    5   12  Nam   C3   C3    150.289
   3    5    6  Nam   C3  Car    119.858
  11    5   12   C3   C3   C3     90.546
   6    5   11  Car   C3   C3    179.601
   6    5   12  Car   C3   C3     89.853
   2    6   10  Car  Car  Car    120.363
   2    6    5  Car  Car   C3    120.071
   5    6   10   C3  Car  Car    119.566
   2    7    9  Car  Car   Br    119.728
   2    7   15  Car  Car  Car    119.221
   9    7   15   Br  Car  Car    121.051
   6   10   13  Car  Car  Car    119.958
   5   11   14   C3   C3   C3     90.289
   5   12   14   C3   C3   C3     90.302
  10   13   15  Car  Car  Car    119.679
  11   14   12   C3   C3   C3     88.864
   7   15   13  Car  Car  Car    120.465


TORSION ANGLES
   6    2    4    1      0.026
   7    2    4    1    179.974
   5    3    1    4      0.026
   5    3    1    8    179.974
   2    4    1    3      0.026
   2    4    1    8    179.974
  11    5    3    1    179.974
  12    5    3    1    179.974
   6    5    3    1      0.026
  10    6    2    4    179.974
  10    6    2    7      0.026
   5    6    2    4      0.026
   5    6    2    7    179.974
   9    7    2    4      0.026
   9    7    2    6    179.974
  15    7    2    4    179.974
  15    7    2    6      0.026
  13   10    6    2      0.026
  13   10    6    5    179.974
  14   11    5    3    179.974
  14   11    5   12      0.026
  14   11    5    6    179.974
  14   12    5    3      0.026
  14   12    5   11      0.026
  14   12    5    6    179.974
  10   13   15    7      0.026
  11   14   12    5      0.026
  13   15    7    2      0.026
  13   15    7    9    179.974
   3    5    6    2      0.026
   3    5    6   10    179.974
  11    5    6    2      0.026
  11    5    6   10    179.974
  12    5    6    2    179.974
  12    5    6   10      0.026
   5   11   14   12      0.026
   6   10   13   15      0.026