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2-methylquinoline-6-carboxylic acid
2-methylquinoline-6-carboxylic acid ID: B187283
CAS:635-80-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c2c(cc(C(=O)O)cc2)ccc1C	
FORMULA: C11H9NO2
MASS: 187.1947
EXACT MASS: 187.0633285
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.9716     0.0000 
   C   3    2.2304     0.7412     0.0000 
   C   4    0.7354     2.2362     1.4950     0.0000 
   C   5    1.9639     1.2882     0.7456     1.2919     0.0000 
   C   6    1.2789     1.9669     1.2885     0.7377     0.7456     0.0000 
   O   7    3.4116     0.7460     1.2919     2.6930     1.4950     2.2406 
   C   8    1.9673     1.2917     0.7504     1.2963     1.2950     1.4875 
   C   9    1.2836     1.9763     1.2992     0.7495     1.4965     1.2870 
   C  10    0.7419     3.4041     2.6801     1.2797     2.2269     1.4814 
   C  11    1.4883     2.5762     1.9707     1.2906     1.2880     0.7515 
   O  12    3.4109     0.7417     1.2885     2.6919     1.9688     2.5769 
   C  13    1.2857     3.2392     2.5763     1.4822     1.9651     1.2879 
   C  14    1.2885     4.1411     3.4109     1.9619     2.9759     2.2304 

              O   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.9768     0.0000 
   C   9    2.5912     0.7504     0.0000 
   C  10    3.7219     2.5761     1.9639     0.0000 
   C  11    2.6880     2.2390     1.9759     1.2880     0.0000 
   O  12    1.2800     1.4946     2.2450     3.9360     3.2439     0.0000 
   C  13    3.4133     2.6841     2.2317     0.7421     0.7433     3.8648 
   C  14    4.4710     3.2433     2.5720     0.7490     1.9737     4.6491 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.2936     0.0000 



ATOMIC CHARGES
   N   1   -0.2496583605
   C   2    0.3877534094
   C   3    0.0798693017
   C   4    0.0808862791
   C   5    0.0080729934
   C   6    0.0178843589
   O   7   -0.2405521894
   C   8    0.0081207562
   C   9    0.0192951311
   C  10    0.0593369777
   C  11    0.0027074133
   O  12   -0.2405521894
   C  13    0.0147476354
   C  14    0.0520884831


BOND ANGLES
   4    1   10  Car  Nar  Car    120.054
   3    2    7  Car  Cac O.co2    120.621
   3    2   12  Car  Cac O.co2    120.664
   7    2   12 O.co2  Cac O.co2    118.715
   2    3    8  Cac  Car  Car    119.995
   2    3    5  Cac  Car  Car    120.098
   5    3    8  Car  Car  Car    119.908
   1    4    6  Nar  Car  Car    120.502
   1    4    9  Nar  Car  Car    119.642
   6    4    9  Car  Car  Car    119.856
   3    5    6  Car  Car  Car    119.556
   4    6    5  Car  Car  Car    121.148
   5    6   11  Car  Car  Car    118.715
   4    6   11  Car  Car  Car    120.137
   3    8    9  Car  Car  Car    119.925
   4    9    8  Car  Car  Car    119.607
   1   10   13  Nar  Car  Car    120.077
   1   10   14  Nar  Car   C3    119.576
  13   10   14  Car  Car   C3    120.347
   6   11   13  Car  Car  Car    118.988
  10   13   11  Car  Car  Car    120.242


TORSION ANGLES
   7    2    3    8    179.974
   7    2    3    5      0.026
  12    2    3    8      0.026
  12    2    3    5    179.974
   2    3    8    9    179.974
   5    3    8    9      0.026
   6    4    1   10      0.026
   9    4    1   10    179.974
   3    5    6    4      0.026
   3    5    6   11    179.974
   5    6    4    1    179.974
   5    6    4    9      0.026
  11    6    4    1      0.026
  11    6    4    9    179.974
   3    8    9    4      0.026
   8    9    4    1    179.974
   8    9    4    6      0.026
  13   10    1    4      0.026
  14   10    1    4    179.974
   6   11   13   10      0.026
  11   13   10    1      0.026
  11   13   10   14    179.974
   5    6   11   13    179.974
   4    6   11   13      0.026
   6    5    3    2    179.974
   6    5    3    8      0.026