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Isoquinoline-3-carboxylic acid methyl ester
Isoquinoline-3-carboxylic acid methyl ester ID: CHH16524
CAS:27104-73-0
Supplier:ChemiK Co.,Ltd.

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SMILES:c1nc(cc2ccccc12)C(=O)OC	
FORMULA: C11H9NO2
MASS: 187.1947
EXACT MASS: 187.0633285
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     1.2428     0.7175     0.0000 
   C   5    1.2427     1.4350     1.2428     0.7175     0.0000 
   C   6    1.8983     2.1525     1.8983     1.2427     0.7175     0.0000 
   C   7    2.1525     2.5870     2.4855     1.8983     1.2427     0.7175 
   C   8    1.8983     2.4855     2.5870     2.1525     1.4350     1.2428 
   C   9    1.2427     1.8983     2.1525     1.8983     1.2427     1.4350 
   C  10    0.7175     1.2428     1.4350     1.2428     0.7175     1.2428 
   C  11    1.8984     1.2428     0.7175     1.2428     1.8984     2.4855 
   O  12    2.4855     1.8984     1.2428     1.4350     2.1526     2.5870 
   O  13    2.1525     1.4350     1.2427     1.8983     2.4855     3.1275 
   C  14    1.8983     1.2427     1.4350     2.1525     2.5870     3.2880 

              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     0.7175     0.0000 
   C  10    1.4350     1.2427     0.7174     0.0000 
   C  11    3.1275     3.2880     2.8700     2.1526     0.0000 
   O  12    3.2880     3.5876     3.2880     2.5871     0.7175     0.0000 
   O  13    3.7282     3.7966     3.2879     2.5870     0.7175     1.2428 
   C  14    3.7966     3.7282     3.1274     2.4855     1.2428     1.8983 

              O  13      C  14
              ----------------------
   O  13    0.0000 
   C  14    0.7175     0.0000 



ATOMIC CHARGES
   C   1    0.0990238899
   N   2   -0.2372996492
   C   3    0.1566617592
   C   4    0.0257468872
   C   5    0.0032064934
   C   6    0.0000999729
   C   7    0.0000018528
   C   8    0.0000492472
   C   9    0.0015459646
   C  10    0.0191876335
   C  11    0.3592482605
   O  12   -0.2431849862
   O  13   -0.4402886253
   C  14    0.2560012994


BOND ANGLES
   2    1   10  Nar  Car  Car    120.009
   1    2    3  Car  Nar  Car    119.995
   2    3    4  Nar  Car  Car    120.002
   2    3   11  Nar  Car   C2    120.002
   4    3   11  Car  Car   C2    119.995
   3    4    5  Car  Car  Car    119.995
   4    5    6  Car  Car  Car    119.991
   4    5   10  Car  Car  Car    120.002
   6    5   10  Car  Car  Car    120.006
   5    6    7  Car  Car  Car    119.991
   6    7    8  Car  Car  Car    120.002
   7    8    9  Car  Car  Car    119.995
   8    9   10  Car  Car  Car    120.005
   1   10    9  Car  Car  Car    120.005
   5   10    9  Car  Car  Car    119.999
   1   10    5  Car  Car  Car    119.995
  12   11   13   O2   C2   O3    120.006
   3   11   12  Car   C2   O2    120.002
   3   11   13  Car   C2   O3    119.991
  11   13   14   C2   O3   C3    120.006


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
  12   11   13   14    179.974
   3   11   13   14      0.026
   2    3   11   12    179.974
   2    3   11   13      0.026
   4    3   11   12      0.026
   4    3   11   13    179.974