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1-Acetyl-5-bromoindolin-3-one
1-Acetyl-5-bromoindolin-3-one ID: API-28675
CAS:106698-07-1
Supplier:APIchem

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SMILES:c1(ccc2c(c1)C(=O)CN2C(=O)C)Br	ChemMol.com
FORMULA: C10H8BrNO2
MASS: 254.0800
EXACT MASS: 252.9738405
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4290     0.8250     0.0000 
   C   4    1.6500     1.4289     0.8249     0.0000 
   C   5    1.4289     1.6500     1.4289     0.8250     0.0000 
   C   6    0.8250     1.4290     1.6500     1.4289     0.8249     0.0000 
   N   7    2.4630     2.2282     1.5074     0.8251     1.3350     2.1154 
   C   8    2.7298     2.7298     2.1487     1.3349     1.3349     2.1487 
   C   9    2.2282     2.4630     2.1153     1.3349     0.8251     1.5074 
  Br  10    0.8222     1.4265     2.1801     2.4721     2.1800     1.4265 
   O  11    2.6766     3.0912     2.8716     2.1319     1.4676     1.8609 
   O  12    3.8684     3.4958     2.6841     2.2210     2.7707     3.5626 
   C  13    3.0912     2.6766     1.8610     1.4677     2.1320     2.8716 
   C  14    3.0870     2.4851     1.6814     1.6831     2.4873     3.0879 

              N   7      C   8      C   9     Br  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    1.3349     0.8250     0.0000 
  Br  10    3.2837     3.5085     2.9298     0.0000 
   O  11    2.1320     1.4676     0.8221     3.2406     0.0000 
   O  12    1.4475     1.7566     2.5563     4.6899     3.2126     0.0000 
   C  13    0.8221     1.4677     2.1320     3.9085     2.8987     0.8250 
   C  14    1.4045     2.1898     2.7202     3.8600     3.5306     1.4290 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8251     0.0000 



ATOMIC CHARGES
   C   1    0.0347391608
   C   2    0.0079771333
   C   3    0.0155085869
   C   4    0.0570729474
   C   5    0.0506124151
   C   6    0.0108425585
   N   7   -0.2508276717
   C   8    0.1670978158
   C   9    0.1945712305
  Br  10   -0.0489966664
   O  11   -0.2894671200
   O  12   -0.2745116958
   C  13    0.2301921456
   C  14    0.0951891599


BOND ANGLES
   2    1    6  Car  Car  Car    119.999
   2    1   10  Car  Car   Br    120.002
   6    1   10  Car  Car   Br    119.999
   1    2    3  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.002
   3    4    7  Car  Car  Nam    131.995
   5    4    7  Car  Car  Nam    108.002
   4    5    6  Car  Car  Car    120.002
   4    5    9  Car  Car   C2    107.996
   6    5    9  Car  Car   C2    132.002
   1    6    5  Car  Car  Car    119.999
   4    7    8  Car  Nam   C3    107.994
   4    7   13  Car  Nam   C2    125.999
   8    7   13   C3  Nam   C2    126.007
   7    8    9  Nam   C3   C2    108.003
   5    9    8  Car   C2   C3    108.005
   5    9   11  Car   C2   O2    125.992
   8    9   11   C3   C2   O2    126.003
   7   13   12  Nam   C2   O2    122.994
   7   13   14  Nam   C2   C3    117.004
  12   13   14   O2   C2   C3    120.002


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