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8-quinolylboronic acid
8-quinolylboronic acid ID: AN-11325
CAS:86-58-8
Supplier:AN PharmaTech Co Ltd

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SMILES:OB(O)c1c2ncccc2ccc1	2734380
FORMULA: C9H8BNO2
MASS: 172.9763
EXACT MASS: 173.0648089
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    3.0072     1.7165     0.0000 
   C   4    3.4641     3.0000     1.7761     0.0000 
   C   5    2.6457     2.0000     1.0417     1.0000     0.0000 
   C   6    1.7320     1.7320     1.7603     1.7320     1.0000     0.0000 
   C   7    3.6055     3.6055     2.6903     1.0000     1.7320     2.0000 
   C   8    2.0000     2.6457     2.6799     2.0000     1.7320     1.0000 
   C   9    4.4033     3.6459     2.0693     1.0416     1.7760     2.6902 
   C  10    3.0000     3.4641     3.0416     1.7320     2.0000     1.7320 
   C  11    4.6477     3.5165     1.8002     1.8002     2.0694     3.0694 
   C  12    4.0488     2.6754     1.0417     2.0694     1.8002     2.7088 
   B  13    1.0000     1.0000     2.0073     2.6457     1.7320     1.0000 
   H  14    4.2100     4.2100     3.1851     1.4158     2.2901     2.6200 
   H  15    1.7732     2.8291     3.1709     2.6199     2.2900     1.4157 
   H  16    4.9111     4.2482     2.6893     1.4559     2.3300     3.1811 
   H  17    3.3533     4.0130     3.6615     2.2900     2.6199     2.2900 
   H  18    5.2588     4.0699     2.3594     2.3594     2.6893     3.6893 
   H  19    4.3962     2.8697     1.4559     2.6893     2.3594     3.2062 
   H  20    1.8396     0.6200     2.2689     3.6200     2.6200     2.2901 
   H  21    0.6200     1.8396     3.3533     4.0130     3.1407     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7603     3.0415     0.0000 
   C  10    1.0000     1.0000     2.6799     0.0000 
   C  11    2.7088     3.6767     1.0416     3.5322     0.0000 
   C  12    3.0694     3.5322     1.8001     3.6767     1.0416     0.0000 
   B  13    3.0000     1.7320     3.5080     2.6457     3.6691     3.0490 
   H  14    0.6200     2.2901     1.8548     1.4158     2.8838     3.4192 
   H  15    2.2900     0.6200     3.6615     1.4158     4.2811     4.0793 
   H  16    1.8710     3.3912     0.6200     2.8620     1.4559     2.3593 
   H  17    1.4157     1.4158     3.1709     0.6200     4.0793     4.2811 
   H  18    3.2062     4.2806     1.4558     4.0814     0.6200     1.4558 
   H  19    3.6893     4.0814     2.3593     4.2806     1.4558     0.6200 
   H  20    4.2100     3.1407     4.2497     4.0130     4.0615     3.1617 
   H  21    4.2100     2.6200     4.9149     3.6200     5.0726     4.3854 

              B  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   B  13    0.0000 
   H  14    3.6200     0.0000 
   H  15    1.8396     2.8059     0.0000 
   H  16    4.0532     1.7531     4.0041     0.0000 
   H  17    3.1407     1.6199     1.6200     3.2668     0.0000 
   H  18    4.2751     3.2971     4.8890     1.6658     4.6048     0.0000 
   H  19    3.4079     4.0334     4.6048     2.8788     4.8890     1.6658 
   H  20    1.4158     4.8185     3.2379     4.8563     4.5379     4.5914 
   H  21    1.4158     4.8185     2.3716     5.4456     3.9665     5.6721 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    3.2691     0.0000 
   H  21    4.6667     1.7320     0.0000 



ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   N   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   B  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000


BOND ANGLES
  13    1   21   B2   O3   HO    120.001
  13    2   20   B2   O3   HO    120.001
   5    3   12  Car  Nar  Car    119.556
   5    4    7  Car  Car  Car    120.001
   5    4    9  Car  Car  Car    120.879
   7    4    9  Car  Car  Car    119.120
   3    5    4  Nar  Car  Car    120.884
   3    5    6  Nar  Car  Car    119.116
   4    5    6  Car  Car  Car    120.001
   5    6    8  Car  Car  Car    119.999
   5    6   13  Car  Car   B2    120.001
   8    6   13  Car  Car   B2    120.001
   4    7   10  Car  Car  Car    119.999
   4    7   14  Car  Car   HC    120.001
  10    7   14  Car  Car   HC    120.001
   6    8   10  Car  Car  Car    120.001
   6    8   15  Car  Car   HC    119.998
  10    8   15  Car  Car   HC    120.002
   4    9   11  Car  Car  Car    119.566
   4    9   16  Car  Car   HC    120.214
  11    9   16  Car  Car   HC    120.221
   7   10    8  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    119.998
   8   10   17  Car  Car   HC    120.002
   9   11   12  Car  Car  Car    119.555
   9   11   18  Car  Car   HC    120.220
  12   11   18  Car  Car   HC    120.225
   3   12   11  Nar  Car  Car    119.560
   3   12   19  Nar  Car   HC    120.215
  11   12   19  Car  Car   HC    120.225
   1   13    2   O3   B2   O3    119.999
   1   13    6   O3   B2  Car    120.001
   2   13    6   O3   B2  Car    120.001


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