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quinoline-8-carboxylic acid
quinoline-8-carboxylic acid ID: B187284
CAS:86-59-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c2ncccc2ccc1)C(=O)O	
FORMULA: C10H7NO2
MASS: 173.1681
EXACT MASS: 173.0476785
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7459     0.0000 
   C   3    0.7420     1.2906     0.0000 
   N   4    1.2795     0.7354     1.4824     0.0000 
   O   5    1.2879     1.9727     0.7493     2.2317     0.0000 
   C   6    1.2892     0.7379     1.9663     1.2750     2.5771     0.0000 
   O   7    1.2807     1.4883     0.7354     1.2906     1.2880     2.2263 
   C   8    0.7504     1.2922     1.2939     1.9633     1.4882     1.4912 
   C   9    1.2992     1.4915     1.9781     2.2269     2.2386     1.2927 
   C  10    1.9625     1.2841     2.2240     0.7417     2.9733     1.4822 
   C  11    1.4881     1.2846     2.2301     1.9575     2.6792     0.7482 
   C  12    1.9727     1.2879     2.5785     1.4803     3.2471     0.7475 
   C  13    2.2297     1.4838     2.6783     1.2844     3.4092     1.2838 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.9666     0.0000 
   C   9    2.5799     0.7504     0.0000 
   C  10    1.9637     2.5763     2.6827     0.0000 
   C  11    2.6765     1.2857     0.7381     2.2304     0.0000 
   C  12    2.6814     2.2387     1.9736     1.2860     1.2963     0.0000 
   C  13    2.5749     2.6831     2.5765     0.7462     1.9682     0.7376 

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



ATOMIC CHARGES
   C   1    0.0973432668
   C   2    0.0876406854
   C   3    0.3892105814
   N   4   -0.2436249049
   O   5   -0.2404970310
   C   6    0.0179108053
   O   7   -0.2404970310
   C   8    0.0081009679
   C   9    0.0003089142
   C  10    0.0988295913
   C  11    0.0015023492
   C  12    0.0030926606
   C  13    0.0206791449


BOND ANGLES
   2    1    3  Car  Car  Cac    120.316
   2    1    8  Car  Car  Car    119.456
   3    1    8  Cac  Car  Car    120.228
   1    2    4  Car  Car  Nar    119.492
   1    2    6  Car  Car  Car    120.651
   4    2    6  Nar  Car  Car    119.857
   1    3    5  Car  Cac O.co2    119.454
   1    3    7  Car  Cac O.co2    120.193
   5    3    7 O.co2  Cac O.co2    120.354
   2    4   10  Car  Nar  Car    120.769
   2    6   12  Car  Car  Car    120.224
   2    6   11  Car  Car  Car    119.626
  11    6   12  Car  Car  Car    120.150
   1    8    9  Car  Car  Car    119.925
   8    9   11  Car  Car  Car    119.488
   4   10   13  Nar  Car  Car    119.352
   6   11    9  Car  Car  Car    120.853
   6   12   13  Car  Car  Car    119.641
  10   13   12  Car  Car  Car    120.156


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