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3-BUTOXYPHENYLBORONIC ACID
3-BUTOXYPHENYLBORONIC ACID
ID: BP-12127
CAS:352534-81-7
Supplier:BroadPharm

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SMILES:B(c1cc(OCCCC)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    1.2543     0.0000 
   C   3    2.1625     1.2435     0.0000 
   C   4    3.2973     2.1500     1.2435     0.0000 
   O   5    1.2435     2.1625     3.2973     4.3125     0.0000 
   O   6    1.2292     2.1496     2.4874     3.7309     2.1433     0.0000 
   O   7    4.3125     3.2850     2.1500     1.2435     5.4236     4.4843 
   C   8    2.1784     1.2625     2.1722     2.4933     2.5041     3.3010 
   C   9    3.3150     2.1722     2.5125     2.1722     3.7475     4.3217 
   C  10    3.7475     2.4933     2.1722     1.2625     4.4935     4.4939 
   C  11    5.4154     4.2917     3.2769     2.1417     6.4542     5.6898 
   C  12    6.4500     5.3988     4.2875     3.2727     7.5509     6.5661 
   C  13    7.5509     6.4375     5.3988     4.2875     8.6000     7.7501 
   C  14    7.7541     6.5569     5.6795     4.4648     8.6898     8.1385 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.7367     0.0000 
   C   9    3.3068     1.2435     0.0000 
   C  10    2.1722     2.1500     1.2435     0.0000 
   C  11    1.2363     4.4735     3.7296     2.4861     0.0000 
   C  12    2.1375     5.6850     4.9694     3.7260     1.2399     0.0000 
   C  13    3.2727     6.5601     5.6850     4.4695     2.1458     1.2435 
   C  14    3.7175     6.4375     5.4008     4.2875     2.4812     2.1577 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.2458     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    5  Car   B2   O3    119.940
   2    1    6  Car   B2   O3    119.887
   5    1    6   O3   B2   O3    120.174
   1    2    3   B2  Car  Car    119.940
   1    2    8   B2  Car  Car    119.887
   3    2    8  Car  Car  Car    120.174
   2    3    4  Car  Car  Car    119.653
   3    4    7  Car  Car   O3    119.653
   3    4   10  Car  Car  Car    120.174
   7    4   10   O3  Car  Car    120.174
   4    7   11  Car   O3   C3    119.460
   2    8    9  Car  Car  Car    120.174
   8    9   10  Car  Car  Car    119.653
   4   10    9  Car  Car  Car    120.174
   7   11   12   O3   C3   C3    119.362
  11   12   13   C3   C3   C3    119.555
  12   13   14   C3   C3   C3    120.174


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