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3-hydroxyisoquinoline
3-hydroxyisoquinoline ID: CHH16526
CAS:7651-81-2
Supplier:ChemiK Co.,Ltd.

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SMILES:c1nc(cc2ccccc12)O	
FORMULA: C9H7NO
MASS: 145.1580
EXACT MASS: 145.0527638
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7175     0.0000 
   C   3    1.2428     0.7175     0.0000 
   C   4    1.4350     1.2427     0.7174     0.0000 
   C   5    1.2428     1.4350     1.2427     0.7175     0.0000 
   C   6    1.8984     2.1525     1.8983     1.2428     0.7175     0.0000 
   C   7    2.1525     2.5869     2.4854     1.8983     1.2427     0.7174 
   C   8    1.8983     2.4854     2.5869     2.1525     1.4350     1.2427 
   C   9    1.2428     1.8983     2.1525     1.8984     1.2428     1.4350 
   C  10    0.7175     1.2427     1.4350     1.2427     0.7175     1.2427 
   O  11    1.8983     1.2427     0.7175     1.2427     1.8983     2.4855 

              C   7      C   8      C   9      C  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    0.7175     0.0000 
   C   9    1.2428     0.7175     0.0000 
   C  10    1.4350     1.2427     0.7175     0.0000 
   O  11    3.1274     3.2879     2.8700     2.1525     0.0000 



ATOMIC CHARGES
   C   1    0.1021529575
   N   2   -0.2063345363
   C   3    0.2793392511
   C   4    0.0625447719
   C   5    0.0062943134
   C   6    0.0002027698
   C   7    0.0000031624
   C   8    0.0000492632
   C   9    0.0015486312
   C  10    0.0193942465
   O  11   -0.2651948308


BOND ANGLES
   2    1   10  Nar  Car  Car    119.991
   1    2    3  Car  Nar  Car    120.006
   2    3    4  Nar  Car  Car    119.999
   2    3   11  Nar  Car   O3    119.995
   4    3   11  Car  Car   O3    120.005
   3    4    5  Car  Car  Car    120.005
   4    5    6  Car  Car  Car    120.009
   4    5   10  Car  Car  Car    119.995
   6    5   10  Car  Car  Car    119.995
   5    6    7  Car  Car  Car    120.005
   6    7    8  Car  Car  Car    119.999
   7    8    9  Car  Car  Car    120.006
   8    9   10  Car  Car  Car    119.991
   1   10    9  Car  Car  Car    119.995
   5   10    9  Car  Car  Car    120.002
   1   10    5  Car  Car  Car    120.002


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