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Products Information

3-methylisoquinolin-1-ol
3-methylisoquinolin-1-ol
ID: Cs00311
CAS:7114-80-9
Supplier:Clousem

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SMILES:c1ccc2c(c1)cc(nc2O)C	
FORMULA: C10H9NO
MASS: 159.1846
EXACT MASS: 159.0684139
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    4.5690     4.0295     2.6380     1.5230     2.6379     4.0295 
   N   8    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 
   C   9    5.2758     5.4912     4.5690     3.0460     2.6379     4.0295 
   C  10    4.0295     4.5690     4.0295     2.6379     1.5230     2.6380 
   C  11    6.6337     6.9740     6.0867     4.5637     4.0245     5.2713 
   O  12    5.4876     4.5664     3.0434     2.6333     4.0245     5.2713 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   C  10    3.0460     2.6379     1.5230     0.0000 
   C  11    4.0244     2.6333     1.5177     2.6333     0.0000 
   O  12    1.5177     2.6333     4.0245     4.5637     5.2666     0.0000 




ATOMIC CHARGES
   C   1    0.0000043438
   C   2    0.0001540623
   C   3    0.0047935991
   C   4    0.0578872175
   C   5    0.0058154840
   C   6    0.0001905226
   C   7    0.2788469743
   N   8   -0.2122432079
   C   9    0.0626012206
   C  10    0.0149576096
   C  11    0.0522000230
   O  12   -0.2652078489


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.999
   3    4    7  Car  Car  Car    120.002
   5    4    7  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    119.999
   4    5   10  Car  Car  Car    119.999
   6    5   10  Car  Car  Car    120.002
   1    6    5  Car  Car  Car    120.000
   4    7    8  Car  Car  Nar    120.000
   4    7   12  Car  Car   O3    119.999
   8    7   12  Nar  Car   O3    120.001
   7    8    9  Car  Nar  Car    120.001
   8    9   10  Nar  Car  Car    120.001
   8    9   11  Nar  Car   C3    119.998
  10    9   11  Car  Car   C3    120.001
   5   10    9  Car  Car  Car    120.000


TORSION ANGLES
   6    1    2    3      0.026
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    6      0.026
   3    4    5   10    179.974
   7    4    5    6    179.974
   7    4    5   10      0.026
   4    5    6    1      0.026
  10    5    6    1    179.974
   5    6    1    2      0.026
   3    4    7    8    179.974
   3    4    7   12      0.026
   5    4    7    8      0.026
   5    4    7   12    179.974
   4    7    8    9      0.026
  12    7    8    9    179.974
   7    8    9   10      0.026
   7    8    9   11    179.974
   8    9   10    5      0.026
  11    9   10    5    179.974
   9   10    5    4      0.026
   9   10    5    6    179.974