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7-chloro-1H-quinolin-4-one
7-chloro-1H-quinolin-4-one ID: AN-42368
CAS:86-99-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc2[nH]ccc(=O)c2cc1	66593
FORMULA: C9H6ClNO
MASS: 179.6030
EXACT MASS: 179.0137915
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.6484     0.0000 
   N   3    3.5302     3.0000     0.0000 
   C   4    2.7152     2.6457     1.0000     0.0000 
   C   5    3.0693     1.7320     1.7320     1.0000     0.0000 
   C   6    4.0693     1.0000     2.0000     1.7320     1.0000     0.0000 
   C   7    1.7701     3.5081     1.7603     1.0417     1.7761     2.6903 
   C   8    2.7152     2.0073     2.6903     1.7761     1.0417     1.7603 
   C   9    4.4272     2.6457     1.0000     1.7320     2.0000     1.7320 
   C  10    4.6528     1.7320     1.7320     2.0000     1.7320     1.0000 
   C  11    1.0000     3.6691     2.7088     1.8002     2.0694     3.0694 
   C  12    1.7702     3.0490     3.0694     2.0694     1.8002     2.7088 
   H  13    3.5800     3.6200     0.6200     1.4158     2.2901     2.6200 
   H  14    1.8858     4.0532     1.8710     1.4559     2.3300     3.1811 
   H  15    3.2148     1.7865     3.1811     2.3300     1.4559     1.8710 
   H  16    4.9376     3.1407     1.4157     2.2900     2.6199     2.2900 
   H  17    5.2630     1.8396     2.2900     2.6199     2.2900     1.4157 
   H  18    1.8859     3.4079     3.6893     2.6893     2.3594     3.2062 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0694     0.0000 
   C   9    2.6799     3.0416     0.0000 
   C  10    3.0416     2.6799     1.0000     0.0000 
   C  11    1.0417     1.8002     3.5322     3.6767     0.0000 
   C  12    1.8002     1.0417     3.6767     3.5322     1.0416     0.0000 
   H  13    1.8548     3.1851     1.4158     2.2901     2.8838     3.4192 
   H  14    0.6199     2.6893     2.8620     3.3912     1.4559     2.3593 
   H  15    2.6893     0.6199     3.3912     2.8620     2.3593     1.4559 
   H  16    3.1709     3.6615     0.6200     1.4158     4.0793     4.2811 
   H  17    3.6615     3.1709     1.4158     0.6200     4.2811     4.0793 
   H  18    2.3594     1.4559     4.2806     4.0814     1.4558     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.7531     0.0000 
   H  15    3.7142     3.3092     0.0000 
   H  16    1.6199     3.2668     4.0041     0.0000 
   H  17    2.8059     4.0041     3.2668     1.6200     0.0000 
   H  18    4.0334     2.8788     1.6658     4.8890     4.6048     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0834743098
   O   2   -0.2871609438
   N   3   -0.3604077370
   C   4    0.0514926858
   C   5    0.0450492722
   C   6    0.1893894362
   C   7   -0.0193327529
   C   8   -0.0475800412
   C   9    0.0057544765
   C  10    0.0016579944
   C  11    0.0429545975
   C  12   -0.0425869991
   H  13    0.1653362043
   H  14    0.0652797830
   H  15    0.0625683478
   H  16    0.0807958524
   H  17    0.0670366414
   H  18    0.0632274923


BOND ANGLES
   4    3    9  Car  Nar  Car    119.999
   4    3   13  Car  Nar   HC    120.001
   9    3   13  Car  Nar   HC    120.001
   3    4    5  Nar  Car  Car    120.001
   3    4    7  Nar  Car  Car    119.116
   5    4    7  Car  Car  Car    120.884
   4    5    6  Car  Car  Car    120.001
   4    5    8  Car  Car  Car    120.884
   6    5    8  Car  Car  Car    119.116
   2    6    5   O2  Car  Car    120.001
   2    6   10   O2  Car  Car    120.001
   5    6   10  Car  Car  Car    119.999
   4    7   11  Car  Car  Car    119.556
   4    7   14  Car  Car   HC    120.218
  11    7   14  Car  Car   HC    120.225
   5    8   12  Car  Car  Car    119.556
   5    8   15  Car  Car   HC    120.218
  12    8   15  Car  Car   HC    120.225
   3    9   10  Nar  Car  Car    120.001
   3    9   16  Nar  Car   HC    119.998
  10    9   16  Car  Car   HC    120.002
   6   10    9  Car  Car  Car    120.001
   6   10   17  Car  Car   HC    119.998
   9   10   17  Car  Car   HC    120.002
   1   11    7   Cl  Car  Car    120.213
   1   11   12   Cl  Car  Car    120.227
   7   11   12  Car  Car  Car    119.560
   8   12   11  Car  Car  Car    119.560
   8   12   18  Car  Car   HC    120.215
  11   12   18  Car  Car   HC    120.225


TORSION ANGLES
   9    3    4    5      0.026
   9    3    4    7    179.974
  13    3    4    5    179.974
  13    3    4    7      0.026
   4    3    9   10      0.026
   4    3    9   16    179.974
  13    3    9   10    179.974
  13    3    9   16      0.026
   3    4    5    6      0.026
   3    4    5    8    179.974
   7    4    5    6    179.974
   7    4    5    8      0.026
   3    4    7   11    179.974
   3    4    7   14      0.026
   5    4    7   11      0.026
   5    4    7   14    179.974
   4    5    6    2    179.974
   4    5    6   10      0.026
   8    5    6    2      0.026
   8    5    6   10    179.974
   4    5    8   12      0.026
   4    5    8   15    179.974
   6    5    8   12    179.974
   6    5    8   15      0.026
   2    6   10    9    179.974
   2    6   10   17      0.026
   5    6   10    9      0.026
   5    6   10   17    179.974
   4    7   11    1    179.974
   4    7   11   12      0.026
  14    7   11    1      0.026
  14    7   11   12    179.974
   5    8   12   11      0.026
   5    8   12   18    179.974
  15    8   12   11    179.974
  15    8   12   18      0.026
   3    9   10    6      0.026
   3    9   10   17    179.974
  16    9   10    6    179.974
  16    9   10   17      0.026
   1   11   12    8    179.974
   1   11   12   18      0.026
   7   11   12    8      0.026
   7   11   12   18    179.974