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3-ISOBUTOXYPHENYLBORONIC ACID
3-ISOBUTOXYPHENYLBORONIC ACID
ID: BP-12149
CAS:849052-21-7
Supplier:BroadPharm

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SMILES:B(c1cc(OCC(C)C)ccc1)(O)O	
FORMULA: C10H15BO3
MASS: 194.0353
EXACT MASS: 194.1114247
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    0.7747     0.0000 
   C   3    1.3500     0.7820     0.0000 
   C   4    2.0576     1.3500     0.7747     0.0000 
   O   5    2.7000     2.0659     1.3500     0.7820     0.0000 
   O   6    0.7649     1.3376     2.0513     2.6875     3.3875     0.0000 
   O   7    0.7792     1.3458     1.5587     2.3334     2.8102     1.3329 
   C   8    3.3930     2.7000     2.0576     1.3500     0.7747     4.0375 
   C   9    1.3530     0.7875     1.3572     1.5629     2.3448     1.5585 
   C  10    2.0712     1.3644     1.5708     1.3602     2.0712     2.3446 
   C  11    2.3376     1.5629     1.3530     0.7875     1.3572     2.8040 
   C  12    3.5697     2.8125     2.3376     1.5629     1.3530     4.1160 
   C  13    3.1237     2.3490     2.0712     1.3644     1.5708     3.5728 
   C  14    4.3284     3.5646     3.1093     2.3346     2.0604     4.8497 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.5670     0.0000 
   C   9    2.0661     2.8125     0.0000 
   C  10    2.7102     2.3418     0.7861     0.0000 
   C  11    2.8111     1.5629     1.3500     0.7789     0.0000 
   C  12    3.8963     0.7875     2.7000     2.0592     1.3500     0.0000 
   C  13    3.5795     1.3602     2.0674     1.3500     0.7861     0.7789 
   C  14    4.6680     1.3561     3.3857     2.6833     2.0511     0.7717 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3333     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


BOND ANGLES
   2    1    6  Car   B2   O3    120.630
   2    1    7  Car   B2   O3    120.014
   6    1    7   O3   B2   O3    119.357
   1    2    3   B2  Car  Car    120.281
   1    2    9   B2  Car  Car    120.014
   3    2    9  Car  Car  Car    119.706
   2    3    4  Car  Car  Car    120.281
   3    4    5  Car  Car   O3    120.281
   3    4   11  Car  Car  Car    120.014
   5    4   11   O3  Car  Car    119.706
   4    5    8  Car   O3   C3    120.281
   5    8   12   O3   C3   C3    120.014
   2    9   10  Car  Car  Car    120.231
   9   10   11  Car  Car  Car    119.226
   4   11   10  Car  Car  Car    120.542
   8   12   13   C3   C3   C3    120.542
   8   12   14   C3   C3   C3    120.856
  13   12   14   C3   C3   C3    118.602


TORSION ANGLES
   3    2    1    6    179.974
   3    2    1    7      0.026
   9    2    1    6      0.026
   9    2    1    7    179.974
   4    3    2    1    179.974
   4    3    2    9      0.026
   5    4    3    2    179.974
  11    4    3    2      0.026
   8    5    4    3    179.974
   8    5    4   11      0.026
  12    8    5    4      0.026
  10    9    2    1    179.974
  10    9    2    3      0.026
  11   10    9    2      0.026
   4   11   10    9      0.026
  13   12    8    5      0.026
  14   12    8    5    179.974
  10   11    4    3      0.026
  10   11    4    5    179.974