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2-(6-quinolyl)acetic acid
2-(6-quinolyl)acetic acid ID: AN-13528
CAS:5622-34-4
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)Cc1cc2c(nccc2)cc1	11788709
FORMULA: C11H9NO2
MASS: 187.1947
EXACT MASS: 187.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    5.6064     4.3907     0.0000 
   C   4    2.6458     2.0000     3.0416     0.0000 
   C   5    4.3590     3.6055     1.7761     1.7321     0.0000 
   C   6    3.4641     2.9999     2.6903     1.0000     1.0001     0.0000 
   C   7    4.5826     3.4641     1.0416     2.0000     1.0000     1.7321 
   C   8    1.7321     1.7320     4.0415     1.0000     2.6458     1.7320 
   C   9    3.0000     1.7320     2.6799     1.0000     2.0000     1.7320 
   C  10    4.0000     2.6457     1.7603     1.7320     1.7321     2.0000 
   C  11    5.2242     4.6203     2.0694     2.6799     1.0416     1.7603 
   C  12    6.1489     5.3622     1.8002     3.5322     1.8001     2.7088 
   C  13    6.3160     5.2641     1.0417     3.6767     2.0693     3.0694 
   C  14    1.0001     1.0000     4.6203     1.7320     3.4641     2.6457 
   H  15    3.5191     3.3532     3.1851     1.4158     1.4158     0.6200 
   H  16    1.4157     2.0296     4.6297     1.5967     3.1512     2.1828 
   H  17    2.1829     2.3451     3.9835     1.0813     2.4060     1.4156 
   H  18    2.7431     1.2347     3.1709     1.4158     2.6200     2.2900 
   H  19    4.3433     2.8291     1.8548     2.2901     2.2901     2.6200 
   H  20    5.2578     4.8551     2.6893     2.8620     1.4558     1.8710 
   H  21    6.6680     5.9510     2.3594     4.0814     2.3593     3.2062 
   H  22    6.9133     5.8093     1.4559     4.2806     2.6893     3.6893 
   H  23    0.6200     1.8397     6.0136     3.1408     4.8708     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    1.0001     2.6457     1.0000     0.0000 
   C  11    1.7761     3.4922     3.0416     2.6903     0.0000 
   C  12    2.0693     4.4241     3.6767     3.0694     1.0417     0.0000 
   C  13    1.8001     4.6536     3.5322     2.7088     1.8002     1.0416 
   C  14    3.6055     1.0000     2.0000     2.9999     4.3907     5.2641 
   H  15    2.2901     1.8396     2.2901     2.6200     1.8548     2.8838 
   H  16    3.5889     0.6200     2.3451     3.2657     3.9153     4.8906 
   H  17    2.9562     0.6200     2.0296     2.8114     3.1247     4.1118 
   H  18    2.2901     1.8397     0.6200     1.4157     3.6615     4.2811 
   H  19    1.4158     3.1407     1.4158     0.6200     3.1851     3.4192 
   H  20    2.3299     3.5457     3.3912     3.1811     0.6199     1.4559 
   H  21    2.6893     4.9366     4.2806     3.6893     1.4559     0.6200 
   H  22    2.3593     5.2633     4.0814     3.2062     2.3594     1.4558 
   H  23    5.0105     2.2901     3.3533     4.3433     5.7713     6.6692 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.3622     0.0000 
   H  15    3.4192     2.8291     0.0000 
   H  16    5.1952     1.0813     2.1354     0.0000 
   H  17    4.4699     1.5967     1.3414     0.7970     0.0000 
   H  18    4.0793     1.7732     2.8059     2.3980     2.2861     0.0000 
   H  19    2.8838     3.3532     3.2400     3.7574     3.3701     1.6199 
   H  20    2.3593     4.5014     1.7531     3.8875     3.0915     4.0041 
   H  21    1.4558     5.8093     3.2971     5.3708     4.5805     4.8890 
   H  22    0.6200     5.9510     4.0334     5.8103     5.0887     4.6048 
   H  23    6.7762     1.4158     4.1077     2.0285     2.7806     3.0000 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.7142     0.0000 
   H  21    4.0334     1.6658     0.0000 
   H  22    3.2971     2.8788     1.6658     0.0000 
   H  23    4.6200     5.8341     7.2042     7.3620     0.0000 



ATOMIC CHARGES
   O   1   -0.4803846325
   O   2   -0.2506514293
   N   3   -0.2549755652
   C   4   -0.0360849332
   C   5    0.0006545461
   C   6   -0.0488604682
   C   7    0.0709756521
   C   8    0.0699005542
   C   9   -0.0560113799
   C  10   -0.0354720839
   C  11   -0.0511283888
   C  12   -0.0429980172
   C  13    0.0282724419
   C  14    0.3090653011
   H  15    0.0626923469
   H  16    0.0426241420
   H  17    0.0426241420
   H  18    0.0621057895
   H  19    0.0638966755
   H  20    0.0624549023
   H  21    0.0632832888
   H  22    0.0829559094
   H  23    0.2950612065


BOND ANGLES
  14    1   23   C2   O3   HO    120.000
   7    3   13  Car  Nar  Car    119.554
   6    4    8  Car  Car   C3    119.999
   6    4    9  Car  Car  Car    120.001
   8    4    9   C3  Car  Car    120.001
   6    5    7  Car  Car  Car    119.998
   6    5   11  Car  Car  Car    119.116
   7    5   11  Car  Car  Car    120.886
   4    6    5  Car  Car  Car    120.001
   4    6   15  Car  Car   HC    120.001
   5    6   15  Car  Car   HC    119.998
   3    7    5  Nar  Car  Car    120.886
   3    7   10  Nar  Car  Car    119.116
   5    7   10  Car  Car  Car    119.998
   4    8   14  Car   C3   C2    119.999
   4    8   16  Car   C3   HC    159.996
   4    8   17  Car   C3   HC     80.006
  14    8   16   C2   C3   HC     80.006
  14    8   17   C2   C3   HC    159.996
  16    8   17   HC   C3   HC     79.990
   4    9   10  Car  Car  Car    120.001
   4    9   18  Car  Car   HC    120.002
  10    9   18  Car  Car   HC    119.998
   7   10    9  Car  Car  Car    120.001
   7   10   19  Car  Car   HC    119.998
   9   10   19  Car  Car   HC    120.001
   5   11   12  Car  Car  Car    119.554
   5   11   20  Car  Car   HC    120.221
  12   11   20  Car  Car   HC    120.225
  11   12   13  Car  Car  Car    119.560
  11   12   21  Car  Car   HC    120.215
  13   12   21  Car  Car   HC    120.225
   3   13   12  Nar  Car  Car    119.560
   3   13   22  Nar  Car   HC    120.215
  12   13   22  Car  Car   HC    120.225
   1   14    2   O3   C2   O2    119.998
   1   14    8   O3   C2   C3    120.001
   2   14    8   O2   C2   C3    120.001


TORSION ANGLES
  23    1   14    2      0.026
  23    1   14    8    179.974
  13    3    7    5      0.026
  13    3    7   10    179.974
   7    3   13   12      0.026
   7    3   13   22    179.974
   8    4    6    5    179.974
   8    4    6   15      0.026
   9    4    6    5      0.026
   9    4    6   15    179.974
   6    4    8   14    179.974
   6    4    8   16      0.026
   6    4    8   17      0.026
   9    4    8   14      0.026
   9    4    8   16    179.974
   9    4    8   17    179.974
   6    4    9   10      0.026
   6    4    9   18    179.974
   8    4    9   10    179.974
   8    4    9   18      0.026
   7    5    6    4      0.026
   7    5    6   15    179.974
  11    5    6    4    179.974
  11    5    6   15      0.026
   6    5    7    3    179.974
   6    5    7   10      0.026
  11    5    7    3      0.026
  11    5    7   10    179.974
   6    5   11   12    179.974
   6    5   11   20      0.026
   7    5   11   12      0.026
   7    5   11   20    179.974
   3    7   10    9    179.974
   3    7   10   19      0.026
   5    7   10    9      0.026
   5    7   10   19    179.974
   4    8   14    1    179.974
   4    8   14    2      0.026
  16    8   14    1      0.026
  16    8   14    2    179.974
  17    8   14    1      0.026
  17    8   14    2    179.974
   4    9   10    7      0.026
   4    9   10   19    179.974
  18    9   10    7    179.974
  18    9   10   19      0.026
   5   11   12   13      0.026
   5   11   12   21    179.974
  20   11   12   13    179.974
  20   11   12   21      0.026
  11   12   13    3      0.026
  11   12   13   22    179.974
  21   12   13    3    179.974
  21   12   13   22      0.026