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Isoquinoline-3-carboxylic acid hydrate
Isoquinoline-3-carboxylic acid hydrate ID: CHH16525
CAS:203626-75-9
Supplier:ChemiK Co.,Ltd.

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SMILES:c1nc(cc2ccccc12)C(=O)O.O	
FORMULA: C10H9NO3
MASS: 191.1834
EXACT MASS: 191.0582432
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    1.2427     0.7175     0.0000 
   C   4    1.4350     1.2427     0.7174     0.0000 
   C   5    1.2427     1.4350     1.2427     0.7175     0.0000 
   C   6    1.8983     2.1525     1.8983     1.2428     0.7175     0.0000 
   C   7    2.1525     2.5870     2.4855     1.8984     1.2428     0.7175 
   C   8    1.8983     2.4855     2.5869     2.1525     1.4350     1.2427 
   C   9    1.2428     1.8984     2.1525     1.8983     1.2428     1.4350 
   C  10    0.7175     1.2428     1.4350     1.2428     0.7175     1.2427 
   C  11    1.8983     1.2427     0.7175     1.2427     1.8983     2.4855 
   O  12    2.1525     1.4350     1.2428     1.8983     2.4855     3.1275 
   O  13    2.4855     1.8983     1.2428     1.4350     2.1525     2.5870 
   H  14    2.8700     2.1525     1.8984     2.4855     3.1275     3.7283 
   O  15    3.2880     2.5869     2.4855     3.1275     3.7282     4.3644 
   H  16    3.1275     2.4855     2.5870     3.2879     3.7966     4.4808 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7175     0.0000 
   C   9    1.2427     0.7174     0.0000 
   C  10    1.4350     1.2427     0.7175     0.0000 
   C  11    3.1275     3.2879     2.8700     2.1525     0.0000 
   O  12    3.7283     3.7966     3.2881     2.5870     0.7175     0.0000 
   O  13    3.2881     3.5875     3.2880     2.5870     0.7175     1.2427 
   H  14    4.3644     4.4808     3.9949     3.2881     1.2428     0.7175 
   O  15    4.9710     5.0224     4.4808     3.7967     1.8984     1.2427 
   H  16    5.0225     4.9709     4.3644     3.7283     2.1525     1.4350 

              O  13      H  14      O  15      H  16
              --------------------------------------------
   O  13    0.0000 
   H  14    1.4350     0.0000 
   O  15    2.1525     0.7175     0.0000 
   H  16    2.5869     1.2427     0.7174     0.0000 



ATOMIC CHARGES
   C   1    0.0990259313
   N   2   -0.2371681114
   C   3    0.1607797843
   C   4    0.0258890377
   C   5    0.0032083030
   C   6    0.0000999802
   C   7    0.0000018528
   C   8    0.0000492472
   C   9    0.0015459646
   C  10    0.0191876493
   C  11    0.4050801820
   O  12   -0.2388499105
   O  13   -0.2388499105
   H  14    0.2052332439
   O  15   -0.4104664878
   H  16    0.2052332439


BOND ANGLES
   2    1   10  Nar  Car  Car    120.002
   1    2    3  Car  Nar  Car    119.995
   2    3    4  Nar  Car  Car    120.005
   2    3   11  Nar  Car  Cac    119.995
   4    3   11  Car  Car  Cac    119.999
   3    4    5  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    120.002
   4    5   10  Car  Car  Car    120.006
   6    5   10  Car  Car  Car    119.991
   5    6    7  Car  Car  Car    120.002
   6    7    8  Car  Car  Car    119.995
   7    8    9  Car  Car  Car    120.005
   8    9   10  Car  Car  Car    119.999
   1   10    9  Car  Car  Car    120.002
   5   10    9  Car  Car  Car    120.006
   1   10    5  Car  Car  Car    119.991
  12   11   13 O.co2  Cac O.co2    119.991
   3   11   12  Car  Cac O.co2    120.002
   3   11   13  Car  Cac O.co2    120.006
  14   15   16   HO   O3   HO    120.005


TORSION ANGLES
   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
   2    3   11   12      0.026
   2    3   11   13    179.974
   4    3   11   12    179.974
   4    3   11   13      0.026
  10    1    2    3      0.026