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quinolin-3-yl-3-boronic acid
quinolin-3-yl-3-boronic acid ID: B187280
CAS:191162-39-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(B(O)O)cc2c(nc1)cccc2	
FORMULA: C9H8BNO2
MASS: 172.9763
EXACT MASS: 173.0648089
INTERATOMIC DISTANCES

              C   1      B   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    0.7396     0.0000 
   N   3    1.2875     1.9612     0.0000 
   C   4    0.7375     1.2822     1.4838     0.0000 
   C   5    0.7468     1.2833     0.7432     1.2864     0.0000 
   C   6    1.2827     1.9614     1.2807     0.7447     1.4833     0.0000 
   C   7    1.4838     2.2233     0.7375     1.2875     1.2843     0.7411 
   O   8    1.2822     0.7375     2.2233     1.9568     1.4801     2.5649 
   O   9    1.2750     0.7396     2.5625     1.4729     1.9571     2.2176 
   C  10    1.9595     2.5686     1.9581     1.2864     2.2250     0.7417 
   C  11    2.2213     2.9608     1.2786     1.9604     1.9587     1.2792 
   C  12    2.5670     3.2317     2.2208     1.9641     2.6739     1.2843 
   C  13    2.6699     3.3937     1.9568     2.2233     2.5665     1.4787 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.6699     0.0000 
   O   9    2.6665     1.2822     0.0000 
   C  10    1.2843     3.2285     2.6668     0.0000 
   C  11    0.7375     3.3909     3.3865     1.4787     0.0000 
   C  12    1.4833     3.8492     3.3909     0.7411     1.2822     0.0000 
   C  13    1.2822     3.9170     3.6963     1.2792     0.7417     0.7375 

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



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   N   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000


BOND ANGLES
   2    1    4   B2  Car  Car    120.466
   2    1    5   B2  Car  Car    119.392
   4    1    5  Car  Car  Car    120.143
   1    2    8  Car   B2   O3    120.466
   1    2    9  Car   B2   O3    119.069
   8    2    9   O3   B2   O3    120.466
   5    3    7  Car  Nar  Car    120.301
   1    4    6  Car  Car  Car    119.863
   1    5    3  Car  Car  Nar    119.556
   4    6   10  Car  Car  Car    119.863
   4    6    7  Car  Car  Car    120.116
   7    6   10  Car  Car  Car    120.021
   3    7   11  Nar  Car  Car    120.184
   3    7    6  Nar  Car  Car    120.021
   6    7   11  Car  Car  Car    119.795
   6   10   12  Car  Car  Car    120.021
   7   11   13  Car  Car  Car    120.184
  10   12   13  Car  Car  Car    119.795
  11   13   12  Car  Car  Car    120.184


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