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8-bromoacetylquinoline hydrobromide
8-bromoacetylquinoline hydrobromide ID: B187285
CAS:859962-48-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c2ncccc2ccc1)C(=O)CBr.Br	
FORMULA: C11H9Br2NO
MASS: 331.0033
EXACT MASS: 328.9050879
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7475     0.0000 
   C   3    0.7379     1.2879     0.0000 
   N   4    1.2879     0.7390     1.4895     0.0000 
   O   5    1.2800     1.9637     0.7382     2.2277     0.0000 
   C   6    1.2950     0.7462     1.9693     1.2843     2.5749     0.0000 
   C   7    0.7482     1.2963     1.2846     1.9714     1.4797     1.4987 
  Br   8    2.7810     2.1938     2.8402     1.4973     3.5491     2.4792 
  Br   9    1.9712     2.2298     1.3019     1.9629     1.5057     2.9759 
   C  10    1.2809     1.4799     0.7460     1.2835     1.2880     2.2261 
   C  11    1.2956     1.4950     1.9689     2.2340     2.2301     1.2965 
   C  12    1.9625     1.2799     2.2257     0.7363     2.9640     1.4809 
   C  13    1.4883     1.2862     2.2263     1.9607     2.6751     0.7424 
   C  14    1.9727     1.2892     2.5771     1.4841     3.2387     0.7419 
   C  15    2.2317     1.4841     2.6814     1.2870     3.4028     1.2797 

              C   7     Br   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
  Br   8    3.4659     0.0000 
  Br   9    2.5865     2.7125     0.0000 
   C  10    1.9654     2.3336     0.7500     0.0000 
   C  11    0.7504     3.6536     3.2544     2.5765     0.0000 
   C  12    2.5762     0.9984     2.5597     1.9550     2.6814     0.0000 
   C  13    1.2936     3.2215     3.4085     2.6724     0.7473     2.2233 
   C  14    2.2407     2.2140     3.4040     2.6751     1.9742     1.2860 
   C  15    2.6851     1.5308     3.2346     2.5705     2.5762     0.7504 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.2880     0.0000 
   C  15    1.9592     0.7354     0.0000 



ATOMIC CHARGES
   C   1    0.0532045585
   C   2    0.0840436551
   C   3    0.1859310153
   N   4   -0.2437459268
   O   5   -0.2903533649
   C   6    0.0177908636
   C   7    0.0043779710
  Br   8    0.0000000000
  Br   9   -0.0719713876
   C  10    0.1364362945
   C  11    0.0001889518
   C  12    0.0988278194
   C  13    0.0014993006
   C  14    0.0030911182
   C  15    0.0206791314


BOND ANGLES
   2    1    3  Car  Car   C2    120.224
   2    1    7  Car  Car  Car    120.150
   3    1    7   C2  Car  Car    119.626
   1    2    4  Car  Car  Nar    120.090
   1    2    6  Car  Car  Car    120.202
   4    2    6  Nar  Car  Car    119.707
   1    3    5  Car   C2   O2    120.242
   1    3   10  Car   C2   C3    119.352
   5    3   10   O2   C2   C3    120.406
   2    4   12  Car  Nar  Car    120.360
   2    6   14  Car  Car  Car    120.067
   2    6   13  Car  Car  Car    119.541
  13    6   14  Car  Car  Car    120.392
   1    7   11  Car  Car  Car    119.659
   3   10    9   C2   C3   Br    120.972
   7   11   13  Car  Car  Car    119.472
   4   12   15  Nar  Car  Car    119.922
   6   13   11  Car  Car  Car    120.976
   6   14   15  Car  Car  Car    120.054
  12   15   14  Car  Car  Car    119.890


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