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Quinoline-5-carboxylic acid
Quinoline-5-carboxylic acid ID: B187344
CAS:7250-53-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)O)c2c(nccc2)ccc1	
FORMULA: C10H7NO2
MASS: 173.1681
EXACT MASS: 173.0476785
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    0.8233     1.4280     0.0000 
   N   4    2.1833     2.8596     1.4316     0.0000 
   C   5    1.4280     2.1821     0.8250     0.8254     0.0000 
   O   6    1.4352     0.8275     2.1865     3.6026     2.8631     0.0000 
   O   7    1.4321     0.8305     1.6500     2.9762     2.4750     1.4333 
   C   8    0.8233     1.4280     1.4250     2.4720     1.6466     1.6583 
   C   9    1.4333     1.6538     0.8305     1.6542     1.4321     2.4812 
   C  10    1.4280     2.1821     1.6466     2.1777     1.4250     2.4833 
   C  11    2.4762     2.9790     1.6529     0.8192     1.4251     3.7883 
   C  12    1.6500     2.4750     1.4280     1.4250     0.8233     2.9822 
   C  13    2.1859     2.4792     1.4333     1.4321     1.6517     3.3066 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.1856     0.0000 
   C   9    1.4280     2.1851     0.0000 
   C  10    2.8601     0.8250     2.4771     0.0000 
   C  11    2.8626     2.9705     1.4347     2.8500     0.0000 
   C  12    2.9761     1.4280     2.1856     0.8233     2.1746     0.0000 
   C  13    2.1833     2.8583     0.8254     2.9738     0.8333     2.4750 

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



ATOMIC CHARGES
   C   1    0.0812174175
   C   2    0.3878004163
   C   3    0.0240679591
   N   4   -0.2438351553
   C   5    0.0815123628
   O   6   -0.2405514942
   O   7   -0.2405514942
   C   8    0.0066747247
   C   9    0.0032991404
   C  10    0.0017553711
   C  11    0.0988264971
   C  12    0.0191024879
   C  13    0.0206817669


BOND ANGLES
   2    1    3  Cac  Car  Car    120.069
   2    1    8  Cac  Car  Car    120.069
   3    1    8  Car  Car  Car    119.863
   1    2    6  Car  Cac O.co2    120.566
   1    2    7  Car  Cac O.co2    119.782
   6    2    7 O.co2  Cac O.co2    119.652
   1    3    5  Car  Car  Car    120.069
   1    3    9  Car  Car  Car    120.150
   5    3    9  Car  Car  Car    119.782
   5    4   11  Car  Nar  Car    120.113
   3    5    4  Car  Car  Nar    120.321
   4    5   12  Nar  Car  Car    119.611
   3    5   12  Car  Car  Car    120.069
   1    8   10  Car  Car  Car    120.069
   3    9   13  Car  Car  Car    119.897
   8   10   12  Car  Car  Car    120.069
   4   11   13  Nar  Car  Car    120.137
   5   12   10  Car  Car  Car    119.863
   9   13   11  Car  Car  Car    119.750


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