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1-acetyl-1H-indole-2,3-dione

1-acetyl-1H-indole-2,3-dione ID: BBC/378
CAS:574-17-4
Supplier:Aronis

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SMILES:N1(C(=O)C(=O)c2c1cccc2)C(=O)C	
FORMULA: C10H7NO3
MASS: 189.1675
EXACT MASS: 189.0425931
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3246     0.0000 
   C   3    1.3351     2.1503     0.0000 
   C   4    2.1456     1.3263     2.1463     0.0000 
   C   5    2.1431     2.1435     1.3186     1.3262     0.0000 
   C   6    1.3323     2.3694     2.3757     3.4383     3.4340     0.0000 
   O   7    2.3640     1.3312     3.4410     2.3696     3.4354     2.8895 
   O   8    3.4355     2.3668     3.4364     1.3310     2.3702     4.6789 
   O   9    2.3058     3.5581     2.7809     4.4263     4.0615     1.3307 
   C  10    2.4222     3.4548     1.3255     3.4062     2.3032     2.9893 
   C  11    3.4160     3.4709     2.3020     2.4401     1.3454     4.6393 
   C  12    2.2996     2.7766     3.5598     4.0657     4.4195     1.3235 
   C  13    3.5926     4.3984     2.3004     3.9702     2.6626     4.3158 
   C  14    3.9680     4.3974     2.6516     3.5923     2.3083     4.9830 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.8926     0.0000 
   O   9    4.2150     5.7355     0.0000 
   C  10    4.7092     4.6330     2.7661     0.0000 
   C  11    4.7292     3.0135     5.0462     2.6685     0.0000 
   C  12    2.6451     5.1217     2.2995     4.3049     5.7143     0.0000 
   C  13    5.7172     4.9889     4.0726     1.3416     2.3013     5.6216 
   C  14    5.7175     4.3213     5.0407     2.3113     1.3244     6.2084 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3274     0.0000 



ATOMIC CHARGES
   N   1   -0.2018613692
   C   2    0.2977084935
   C   3    0.0642369857
   C   4    0.2505669406
   C   5    0.0576873576
   C   6    0.2359233257
   O   7   -0.2656413466
   O   8   -0.2816356619
   O   9   -0.2741051968
   C  10    0.0154311953
   C  11    0.0045957950
   C  12    0.0956128780
   C  13    0.0012932729
   C  14    0.0001873301


BOND ANGLES
   2    1    3   C2  Nam  Car    107.896
   2    1    6   C2  Nam   C2    126.192
   3    1    6  Car  Nam   C2    125.912
   1    2    4  Nam   C2   C2    108.069
   1    2    7  Nam   C2   O2    125.769
   4    2    7   C2   C2   O2    126.162
   1    3    5  Nam  Car  Car    107.721
   1    3   10  Nam  Car  Car    131.118
   5    3   10  Car  Car  Car    121.161
   2    4    8   C2   C2   O2    125.919
   2    4    5   C2   C2  Car    107.824
   5    4    8  Car   C2   O2    126.257
   3    5   11  Car  Car  Car    119.563
   3    5    4  Car  Car   C2    108.490
   4    5   11   C2  Car  Car    131.947
   1    6    9  Nam   C2   O2    119.960
   1    6   12  Nam   C2   C3    119.960
   9    6   12   O2   C2   C3    120.079
   3   10   13  Car  Car  Car    119.196
   5   11   14  Car  Car  Car    119.675
  10   13   14  Car  Car  Car    119.986
  11   14   13  Car  Car  Car    120.419


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