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quinolin-4-yl-4-boronic acid
quinolin-4-yl-4-boronic acid ID: B187279
CAS:371764-64-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c2c(ncc1)cccc2)B(O)O	
FORMULA: C9H8BNO2
MASS: 172.9763
EXACT MASS: 173.0648089
INTERATOMIC DISTANCES

              C   1      C   2      B   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7360     0.0000 
   B   3    0.7417     1.2838     0.0000 
   N   4    1.4876     1.2864     2.2292     0.0000 
   C   5    1.2873     0.7458     1.9672     0.7426     0.0000 
   C   6    0.7483     1.2833     1.2885     1.2859     1.4864     0.0000 
   O   7    1.2843     1.9592     0.7411     2.6751     2.5716     1.4833 
   O   8    1.2864     1.4876     0.7447     2.6820     2.2333     1.9696 
   C   9    1.2906     1.4838     1.9662     0.7432     1.2875     0.7417 
   C  10    1.2833     0.7463     1.4864     1.9665     1.2885     1.9670 
   C  11    1.9709     1.2956     2.5794     1.2958     0.7504     2.2368 
   C  12    1.9612     1.2917     2.2255     2.2342     1.4915     2.5750 
   C  13    2.2296     1.4936     2.6815     1.9711     1.2917     2.6832 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.2875     0.0000 
   C   9    2.2250     2.5769     0.0000 
   C  10    2.2275     1.2894     2.2301     0.0000 
   C  11    3.2417     2.6851     1.9751     1.4875     0.0000 
   C  12    2.9666     1.9619     2.6826     0.7391     1.2915     0.0000 
   C  13    3.4050     2.5774     2.5792     1.2879     0.7411     0.7500 

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



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


BOND ANGLES
   2    1    3  Car  Car   B2    120.631
   2    1    6  Car  Car  Car    119.666
   3    1    6   B2  Car  Car    119.703
   1    2    5  Car  Car  Car    120.631
   1    2   10  Car  Car  Car    119.939
   5    2   10  Car  Car  Car    119.430
   1    3    7  Car   B2   O3    120.021
   1    3    8  Car   B2   O3    119.863
   7    3    8   O3   B2   O3    120.116
   5    4    9  Car  Nar  Car    120.110
   2    5   11  Car  Car  Car    119.982
   2    5    4  Car  Car  Nar    119.589
   4    5   11  Nar  Car  Car    120.429
   1    6    9  Car  Car  Car    120.028
   4    9    6  Nar  Car  Car    119.977
   2   10   12  Car  Car  Car    120.824
   5   11   13  Car  Car  Car    119.997
  10   12   13  Car  Car  Car    119.746
  11   13   12  Car  Car  Car    120.021


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