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2-hydroxy-1H-quinolin-4-one
2-hydroxy-1H-quinolin-4-one ID: AN-42365
CAS:86-95-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1[nH]c2c(c(=O)c1)cccc2	6864
FORMULA: C9H7NO2
MASS: 161.1574
EXACT MASS: 161.0476785
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   N   3    1.7321     3.0000     0.0000 
   C   4    2.6458     2.6457     1.0000     0.0000 
   C   5    3.0000     1.7320     1.7320     1.0000     0.0000 
   C   6    2.6458     1.0000     2.0000     1.7320     1.0000     0.0000 
   C   7    3.4923     3.5081     1.7603     1.0417     1.7761     2.6903 
   C   8    4.0416     2.0073     2.6903     1.7761     1.0417     1.7603 
   C   9    1.0001     2.6457     1.0000     1.7320     2.0000     1.7320 
   C  10    1.7321     1.7320     1.7320     2.0000     1.7320     1.0000 
   C  11    4.4241     3.6691     2.7087     1.8001     2.0693     3.0693 
   C  12    4.6536     3.0489     3.0693     2.0693     1.8001     2.7087 
   H  13    1.8397     3.6200     0.6200     1.4158     2.2901     2.6200 
   H  14    3.5458     4.0532     1.8710     1.4559     2.3300     3.1811 
   H  15    4.3808     1.7865     3.1811     2.3300     1.4559     1.8710 
   H  16    1.8397     1.8397     2.2901     2.6200     2.2901     1.4158 
   H  17    4.9367     4.2751     3.2062     2.3594     2.6893     3.6893 
   H  18    5.2634     3.4079     3.6893     2.6893     2.3594     3.2062 
   H  19    0.6200     3.5192     2.2901     3.1408     3.3533     2.8292 

              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    1.0416     1.8001     3.5321     3.6766     0.0000 
   C  12    1.8001     1.0416     3.6766     3.5321     1.0416     0.0000 
   H  13    1.8548     3.1851     1.4158     2.2901     2.8837     3.4191 
   H  14    0.6199     2.6893     2.8620     3.3912     1.4558     2.3593 
   H  15    2.6893     0.6199     3.3912     2.8620     2.3593     1.4558 
   H  16    3.6616     3.1710     1.4158     0.6201     4.2811     4.0793 
   H  17    1.4559     2.3594     4.0814     4.2806     0.6201     1.4559 
   H  18    2.3594     1.4559     4.2806     4.0814     1.4559     0.6201 
   H  19    4.0437     4.3826     1.4158     1.8397     4.9379     5.0814 

              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    2.8059     4.0042     3.2669     0.0000 
   H  17    3.2971     1.6658     2.8788     4.8891     0.0000 
   H  18    4.0334     2.8788     1.6658     4.6049     1.6658     0.0000 
   H  19    2.4522     4.1359     4.6553     1.7320     5.4727     5.6788 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.4935174122
   O   2   -0.2870319506
   N   3   -0.3257132824
   C   4    0.0526955210
   C   5    0.0451738761
   C   6    0.1930001731
   C   7   -0.0375942004
   C   8   -0.0489543017
   C   9    0.1942044523
   C  10    0.0452039454
   C  11   -0.0597800237
   C  12   -0.0609593571
   H  13    0.1687715149
   H  14    0.0638235048
   H  15    0.0625250160
   H  16    0.0708764496
   H  17    0.0618219757
   H  18    0.0617788585
   H  19    0.2936752406


BOND ANGLES
   9    1   19  Car   O3   HO    120.000
   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    119.554
   4    7   14  Car  Car   HC    120.218
  11    7   14  Car  Car   HC    120.228
   5    8   12  Car  Car  Car    119.554
   5    8   15  Car  Car   HC    120.218
  12    8   15  Car  Car   HC    120.228
   1    9    3   O3  Car  Nar    120.001
   1    9   10   O3  Car  Car    119.998
   3    9   10  Nar  Car  Car    120.001
   6   10    9  Car  Car  Car    120.001
   6   10   16  Car  Car   HC    120.002
   9   10   16  Car  Car   HC    119.997
   7   11   12  Car  Car  Car    119.563
   7   11   17  Car  Car   HC    120.217
  12   11   17  Car  Car   HC    120.221
   8   12   11  Car  Car  Car    119.563
   8   12   18  Car  Car   HC    120.217
  11   12   18  Car  Car   HC    120.221


TORSION ANGLES
  19    1    9    3    179.974
  19    1    9   10      0.026
   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    1    179.974
   4    3    9   10      0.026
  13    3    9    1      0.026
  13    3    9   10    179.974
   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   16      0.026
   5    6   10    9      0.026
   5    6   10   16    179.974
   4    7   11   12      0.026
   4    7   11   17    179.974
  14    7   11   12    179.974
  14    7   11   17      0.026
   5    8   12   11      0.026
   5    8   12   18    179.974
  15    8   12   11    179.974
  15    8   12   18      0.026
   1    9   10    6    179.974
   1    9   10   16      0.026
   3    9   10    6      0.026
   3    9   10   16    179.974
   7   11   12    8      0.026
   7   11   12   18    179.974
  17   11   12    8    179.974
  17   11   12   18      0.026