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3-(4'-METHOXYBENZYLOXY)PHENYLBORONIC ACID
3-(4'-METHOXYBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12120
CAS:1072951-89-3
Supplier:BroadPharm

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SMILES:B(c1cc(OCc2ccc(cc2)OC)ccc1)(O)O	
FORMULA: C14H15BO4
MASS: 258.0775
EXACT MASS: 258.1063394
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    0.9412     0.0000 
   C   3    1.6208     0.9375     0.0000 
   C   4    2.4792     1.6208     0.9412     0.0000 
   O   5    3.2458     2.4792     1.6250     0.9412     0.0000 
   O   6    0.9277     1.6167     2.4687     3.2375     4.0763     0.0000 
   O   7    0.9250     1.6187     1.8662     2.8073     3.3750     1.6037 
   C   8    4.2838     3.3659     2.8017     1.8605     1.6109     4.9431 
   C   9    5.2085     4.2804     4.0776     3.2332     3.3723     5.6101 
   C  10    4.0763     3.2375     2.4728     1.6167     0.9277     4.8542 
   C  11    5.2147     4.2889     3.7459     2.8047     2.4717     5.8451 
   C  12    3.7360     2.7949     2.4623     1.5971     1.8500     4.2811 
   C  13    4.2866     3.3655     3.2374     2.4629     2.8000     4.6762 
   C  14    5.6182     4.6771     4.2898     3.3685     3.2374     6.1376 
   O  15    5.8346     4.9353     4.8519     4.0607     4.2763     6.1263 
   C  16    1.6295     0.9375     1.6274     1.8724     2.8136     1.8752 
   C  17    2.4784     1.6166     1.8750     1.6187     2.4812     2.8064 
   C  18    2.8136     1.8724     1.6295     0.9375     1.6295     3.3740 
   C  19    6.7246     5.8140     5.6692     4.8327     4.9294     7.0401 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    4.6678     0.0000 
   C   9    5.8346     1.8792     0.0000 
   C  10    4.2811     0.9333     2.8125     0.0000 
   C  11    5.6120     0.9442     1.6337     1.6229     0.0000 
   C  12    4.2703     0.9236     1.6363     1.6037     1.6250     0.0000 
   C  13    4.9407     1.6182     0.9340     2.4720     1.8760     0.9500 
   C  14    6.1319     1.6265     0.9483     2.4774     0.9375     1.8823 
   O  15    6.5321     2.8042     0.9250     3.7375     2.4774     2.4838 
   C  16    2.4747     3.2375     3.7350     3.3740     4.0832     2.4723 
   C  17    3.2353     2.4760     2.8037     2.8100     3.2500     1.6252 
   C  18    3.3741     1.6168     2.4663     1.8752     2.4787     0.9228 
   C  19    7.3961     3.3622     1.5995     4.2747     2.8001     3.2358 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.6250     0.0000 
   O  15    1.6145     1.6229     0.0000 
   C  16    2.8011     4.2889     4.2722     0.0000 
   C  17    1.8698     3.3791     3.3625     0.9313     0.0000 
   C  18    1.6079     2.8047     3.2224     1.6208     0.9349     0.0000 
   C  19    2.4554     1.8627     0.9204     5.1798     4.2627     4.0475 

              C  19
              -----------
   C  19    0.0000 



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


BOND ANGLES
   2    1    6  Car   B2   O3    119.785
   2    1    7  Car   B2   O3    120.311
   6    1    7   O3   B2   O3    119.903
   1    2    3   B2  Car  Car    119.248
   1    2   16   B2  Car  Car    120.311
   3    2   16  Car  Car  Car    120.441
   2    3    4  Car  Car  Car    119.248
   3    4    5  Car  Car   O3    119.378
   3    4   18  Car  Car  Car    120.311
   5    4   18   O3  Car  Car    120.311
   4    5   10  Car   O3   C3    119.785
  10    8   11   C3  Car  Car    119.622
  10    8   12   C3  Car  Car    119.457
  11    8   12  Car  Car  Car    120.921
  13    9   15  Car  Car   O3    120.568
  13    9   14  Car  Car  Car    119.374
  14    9   15  Car  Car   O3    120.058
   5   10    8   O3   C3  Car    119.903
   8   11   14  Car  Car  Car    119.622
   8   12   13  Car  Car  Car    119.457
   9   13   12  Car  Car  Car    120.568
   9   14   11  Car  Car  Car    120.058
   9   15   19  Car   O3   C3    120.164
   2   16   17  Car  Car  Car    119.778
  16   17   18  Car  Car  Car    120.572
   4   18   17  Car  Car  Car    119.650


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