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Quinoline-7-carboxylic acid
Quinoline-7-carboxylic acid ID: B187345
CAS:1078-30-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(c1cc2ncccc2cc1)O	
FORMULA: C10H7NO2
MASS: 173.1681
EXACT MASS: 173.0476785
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    1.4250     0.8233     0.0000 
   C   4    2.1769     1.4250     0.8233     0.0000 
   N   5    2.8500     2.1777     1.4250     0.8254     0.0000 
   O   6    0.8341     1.4375     2.1892     2.8625     3.5992     0.0000 
   C   7    1.4280     0.8250     1.4280     1.6466     2.4720     1.6574 
   C   8    2.4699     1.6466     1.4280     0.8250     1.4316     2.9790 
   C   9    2.1802     1.4280     1.6500     1.4280     2.1833     2.4807 
   O  10    0.8250     1.4280     1.6466     2.4699     2.9658     1.4342 
   C  11    3.5849     2.8500     2.1746     1.4251     0.8192     4.2875 
   C  12    3.3004     2.4771     2.1856     1.4321     1.6542     3.7910 
   C  13    3.7778     2.9738     2.4750     1.6517     1.4321     4.3735 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4250     0.0000 
   C   9    0.8233     0.8233     0.0000 
   O  10    2.1821     2.9703     2.8559     0.0000 
   C  11    2.9705     1.6529     2.4762     3.7672     0.0000 
   C  12    2.1851     0.8305     1.4333     3.7809     1.4347     0.0000 
   C  13    2.8583     1.4333     2.1859     4.1216     0.8333     0.8254 

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



ATOMIC CHARGES
   C   1    0.3878010485
   C   2    0.0812670957
   C   3    0.0256717488
   C   4    0.0815150697
   N   5   -0.2438351436
   O   6   -0.2405514914
   C   7    0.0066747488
   C   8    0.0177050903
   C   9    0.0017077485
   O  10   -0.2405514914
   C  11    0.0988264865
   C  12    0.0030899685
   C  13    0.0206791211


BOND ANGLES
   2    1    6  Car  Cac O.co2    120.293
   2    1   10  Car  Cac O.co2    120.069
   6    1   10 O.co2  Cac O.co2    119.638
   1    2    3  Cac  Car  Car    119.863
   1    2    7  Cac  Car  Car    120.069
   3    2    7  Car  Car  Car    120.069
   2    3    4  Car  Car  Car    119.863
   3    4    5  Car  Car  Nar    119.611
   3    4    8  Car  Car  Car    120.069
   5    4    8  Nar  Car  Car    120.321
   4    5   11  Car  Nar  Car    120.113
   2    7    9  Car  Car  Car    120.069
   9    8   12  Car  Car  Car    120.150
   4    8    9  Car  Car  Car    120.069
   4    8   12  Car  Car  Car    119.782
   7    9    8  Car  Car  Car    119.863
   5   11   13  Nar  Car  Car    120.137
   8   12   13  Car  Car  Car    119.897
  11   13   12  Car  Car  Car    119.750


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