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5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one ID: AN-40162
CAS:56469-02-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1c2CCNC(=O)c2ccc1	13236663
FORMULA: C9H9NO2
MASS: 163.1733
EXACT MASS: 163.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3971     0.0000 
   N   3    3.6414     1.7321     0.0000 
   C   4    2.0316     3.0000     1.7321     0.0000 
   C   5    1.7702     2.6457     2.0000     1.0000     0.0000 
   C   6    3.0316     2.6458     1.0000     1.0001     1.7321     0.0000 
   C   7    2.6838     1.7320     1.7321     1.7320     1.0000     2.0000 
   C   8    3.5022     1.0000     1.0001     2.0000     1.7320     1.7321 
   C   9    1.0000     3.5081     3.0416     1.7602     1.0416     2.6799 
   C  10    3.0692     2.0073     2.6799     2.6901     1.7760     3.0415 
   C  11    1.7702     3.6691     3.6767     2.7087     1.8001     3.5322 
   C  12    2.7152     3.0489     3.5322     3.0693     2.0693     3.6767 
   H  13    2.2187     3.4978     2.0296     0.6201     1.5968     1.0813 
   H  14    1.4613     3.4978     2.3452     0.6200     1.0813     1.5968 
   H  15    3.6191     2.8113     1.0812     1.5968     2.3451     0.6199 
   H  16    2.9825     3.2657     1.5967     1.0813     2.0295     0.6200 
   H  17    4.2454     1.8397     0.6200     2.2901     2.6200     1.4158 
   H  18    3.6892     1.7865     2.8621     3.1811     2.3300     3.3913 
   H  19    1.8858     4.2751     4.2806     3.2061     2.3593     4.0814 
   H  20    3.2148     3.4078     4.0814     3.6892     2.6893     4.2806 
   H  21    0.6200     4.9128     4.2468     2.6516     2.3302     3.6516 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7761     2.6902     0.0000 
   C  10    1.0416     1.7602     2.0693     0.0000 
   C  11    2.0693     3.0693     1.0417     1.8001     0.0000 
   C  12    1.8001     2.7087     1.8002     1.0416     1.0416     0.0000 
   H  13    2.3452     2.5069     2.2029     3.3102     3.2097     3.6572 
   H  14    2.0296     2.5069     1.4308     2.8551     2.4601     3.0207 
   H  15    2.5068     2.0295     3.2996     3.5371     4.1446     4.2420 
   H  16    2.5068     2.3451     2.8384     3.5407     3.7860     4.0730 
   H  17    2.2901     1.4158     3.6615     3.1709     4.2811     4.0793 
   H  18    1.4559     1.8710     2.6893     0.6200     2.3593     1.4558 
   H  19    2.6893     3.6892     1.4559     2.3593     0.6200     1.4558 
   H  20    2.3593     3.2061     2.3594     1.4558     1.4558     0.6200 
   H  21    3.1830     4.0539     1.4158     3.4254     1.8699     2.8972 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.5278     2.1652     0.0000 
   H  16    0.7847     1.5278     0.7971     0.0000 
   H  17    2.4960     2.9097     1.2046     1.9203     0.0000 
   H  18    3.7978     3.4101     3.8235     3.9378     3.2669     0.0000 
   H  19    3.6571     2.8758     4.6990     4.2871     4.8890     2.8787 
   H  20    4.2765     3.6310     4.8361     4.6889     4.6048     1.6657 
   H  21    2.8198     2.0769     4.2380     3.5912     4.8547     4.0402 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6658     0.0000 
   H  21    1.7749     3.3140     0.0000 



ATOMIC CHARGES
   O   1   -0.5064747078
   O   2   -0.2701898447
   N   3   -0.3110196335
   C   4   -0.0078766740
   C   5    0.0075927698
   C   6    0.0160110476
   C   7    0.0433636612
   C   8    0.2444640848
   C   9    0.1207851623
   C  10   -0.0491433015
   C  11   -0.0198660293
   C  12   -0.0575794302
   H  13    0.0329654849
   H  14    0.0329654849
   H  15    0.0465178505
   H  16    0.0465178505
   H  17    0.1490131552
   H  18    0.0625145260
   H  19    0.0654030790
   H  20    0.0618906150
   H  21    0.2921448494


BOND ANGLES
   9    1   21  Car   O3   HO    120.005
   6    3    8   C3  Nam   C2    119.998
   6    3   17   C3  Nam   HC    120.002
   8    3   17   C2  Nam   HC    120.000
   5    4    6  Car   C3   C3    120.001
   5    4   13  Car   C3   HC    160.003
   5    4   14  Car   C3   HC     80.006
   6    4   13   C3   C3   HC     79.996
   6    4   14   C3   C3   HC    159.993
  13    4   14   HC   C3   HC     79.997
   4    5    7   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    119.113
   7    5    9  Car  Car  Car    120.886
   3    6    4  Nam   C3   C3    119.998
   3    6   15  Nam   C3   HC     79.995
   3    6   16  Nam   C3   HC    160.004
   4    6   15   C3   C3   HC    160.007
   4    6   16   C3   C3   HC     79.998
  15    6   16   HC   C3   HC     80.009
   5    7    8  Car  Car   C2    120.001
   5    7   10  Car  Car  Car    120.882
   8    7   10   C2  Car  Car    119.118
   2    8    3   O2   C2  Nam    119.998
   2    8    7   O2   C2  Car    120.001
   3    8    7  Nam   C2  Car    120.001
   1    9    5   O3  Car  Car    120.227
   1    9   11   O3  Car  Car    120.219
   5    9   11  Car  Car  Car    119.554
   7   10   12  Car  Car  Car    119.563
   7   10   18  Car  Car   HC    120.226
  12   10   18  Car  Car   HC    120.211
   9   11   12  Car  Car  Car    119.560
   9   11   19  Car  Car   HC    120.215
  12   11   19  Car  Car   HC    120.225
  10   12   11  Car  Car  Car    119.555
  10   12   20  Car  Car   HC    120.220
  11   12   20  Car  Car   HC    120.225


TORSION ANGLES
  21    1    9    5    179.974
  21    1    9   11      0.026
   8    3    6    4      0.026
   8    3    6   15    179.974
   8    3    6   16    179.974
  17    3    6    4    179.974
  17    3    6   15      0.026
  17    3    6   16      0.026
   6    3    8    2    179.974
   6    3    8    7      0.026
  17    3    8    2      0.026
  17    3    8    7    179.974
   6    4    5    7      0.026
   6    4    5    9    179.974
  13    4    5    7    179.974
  13    4    5    9      0.026
  14    4    5    7    179.974
  14    4    5    9      0.026
   5    4    6    3      0.026
   5    4    6   15    179.974
   5    4    6   16    179.974
  13    4    6    3    179.974
  13    4    6   15      0.026
  13    4    6   16      0.026
  14    4    6    3    179.974
  14    4    6   15      0.026
  14    4    6   16      0.026
   4    5    7    8      0.026
   4    5    7   10    179.974
   9    5    7    8    179.974
   9    5    7   10      0.026
   4    5    9    1      0.026
   4    5    9   11    179.974
   7    5    9    1    179.974
   7    5    9   11      0.026
   5    7    8    2    179.974
   5    7    8    3      0.026
  10    7    8    2      0.026
  10    7    8    3    179.974
   5    7   10   12      0.026
   5    7   10   18    179.974
   8    7   10   12    179.974
   8    7   10   18      0.026
   1    9   11   12    179.974
   1    9   11   19      0.026
   5    9   11   12      0.026
   5    9   11   19    179.974
   7   10   12   11      0.026
   7   10   12   20    179.974
  18   10   12   11    179.974
  18   10   12   20      0.026
   9   11   12   10      0.026
   9   11   12   20    179.974
  19   11   12   10    179.974
  19   11   12   20      0.026