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6-methoxy-3-methylisoquinoline
6-methoxy-3-methylisoquinoline
ID: Cs00396
CAS:14446-31-2
Supplier:Clousem

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SMILES:c1(ccc2c(c1)cc(nc2)C)OC	
FORMULA: C11H11NO
MASS: 173.2111
EXACT MASS: 173.0840640
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5231     0.0000 
   C   3    2.6380     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6380     1.5231     0.0000 
   C   6    1.5229     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    4.5691     4.0295     2.6380     1.5230     2.6380     4.0295 
   N   8    5.4913     5.2758     4.0295     2.6379     3.0460     4.5690 
   C   9    5.2758     5.4913     4.5691     3.0460     2.6379     4.0295 
   C  10    4.0295     4.5690     4.0295     2.6379     1.5230     2.6380 
   C  11    6.6386     6.9793     6.0921     4.5690     4.0295     5.2759 
   O  12    1.5230     2.6379     4.0295     4.5690     4.0295     2.6379 
   C  13    2.6379     3.0460     4.5690     5.4913     5.2758     4.0294 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.5230     0.0000 
   C   9    2.6380     1.5231     0.0000 
   C  10    3.0460     2.6379     1.5229     0.0000 
   C  11    4.0295     2.6379     1.5230     2.6379     0.0000 
   O  12    6.0921     6.9793     6.6386     5.2759     7.9138     0.0000 
   C  13    6.9793     8.0589     7.9137     6.6386     9.2640     1.5229 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1387356098
   C   2    0.0369494667
   C   3    0.0046578624
   C   4    0.0193572935
   C   5    0.0056823099
   C   6    0.0369859573
   C   7    0.0983999225
   N   8   -0.2481395324
   C   9    0.0593947626
   C  10    0.0148474718
   C  11    0.0520892502
   O  12   -0.4714269453
   C  13    0.2524665708


BOND ANGLES
   2    1    6  Car  Car  Car    119.998
   2    1   12  Car  Car   O3    119.996
   6    1   12  Car  Car   O3    120.006
   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    119.996
   4    5   10  Car  Car  Car    119.996
   6    5   10  Car  Car  Car    120.008
   1    6    5  Car  Car  Car    120.006
   4    7    8  Car  Car  Nar    120.000
   7    8    9  Car  Nar  Car    120.001
   8    9   10  Nar  Car  Car    119.998
   8    9   11  Nar  Car   C3    119.996
  10    9   11  Car  Car   C3    120.006
   5   10    9  Car  Car  Car    120.006
   1   12   13  Car   O3   C3    120.006


TORSION ANGLES
   6    1    2    3      0.026
  12    1    2    3    179.974
   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
   5    6    1   12    179.974
   3    4    7    8    179.974
   5    4    7    8      0.026
   4    7    8    9      0.026
   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
   2    1   12   13      0.026
   6    1   12   13    179.974