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3-CYANOPHENYLBORONIC ACID
3-CYANOPHENYLBORONIC ACID
ID: BP-12118
CAS:150255-96-2
Supplier:BroadPharm

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SMILES:B(c1cc(C#N)ccc1)(O)O	
FORMULA: C7H6BNO2
MASS: 146.9390
EXACT MASS: 147.0491588
INTERATOMIC DISTANCES

              B   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   N   2    5.8799     0.0000 
   C   3    1.3623     4.8578     0.0000 
   C   4    4.6731     1.3500     3.5618     0.0000 
   C   5    2.3454     3.5618     1.3500     2.3278     0.0000 
   C   6    3.5704     2.7000     2.3278     1.3500     1.3401     0.0000 
   O   7    1.3875     7.1736     2.3778     5.9143     3.6118     4.7056 
   O   8    1.3315     5.9076     2.3502     4.8885     2.7269     4.0670 
   C   9    2.3458     5.3917     1.3443     4.0417     2.3350     2.6917 
   C  10    3.5849     4.8609     2.3375     3.5659     2.6993     2.3340 
   C  11    4.0616     3.5659     2.6993     2.3340     2.3375     1.3510 

              O   7      O   8      C   9      C  10      C  11
              -------------------------------------------------------
   O   7    0.0000 
   O   8    2.3407     0.0000 
   C   9    2.7254     3.5706     0.0000 
   C  10    4.0804     4.6876     1.3551     0.0000 
   C  11    4.9032     4.8873     2.3412     1.3500     0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   N   2    0.0000000000
   C   3    0.0000000000
   C   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


BOND ANGLES
   3    1    7  Car   B2   O3    119.702
   3    1    8  Car   B2   O3    121.487
   7    1    8   O3   B2   O3    118.811
   1    3    5   B2  Car  Car    119.702
   1    3    9   B2  Car  Car    120.157
   5    3    9  Car  Car  Car    120.141
   2    4    6   N1   C1  Car    179.974
   3    5    6  Car  Car  Car    119.835
   4    6    5   C1  Car  Car    119.835
   4    6   11   C1  Car  Car    119.571
   5    6   11  Car  Car  Car    120.595
   3    9   10  Car  Car  Car    119.983
   9   10   11  Car  Car  Car    119.876
   6   11   10  Car  Car  Car    119.571


TORSION ANGLES
   5    3    1    7    179.974
   5    3    1    8      0.026
   9    3    1    7      0.026
   9    3    1    8    179.974
   2    4    6    5    180.000
   2    4    6   11    180.000
   6    5    3    1    179.974
   6    5    3    9      0.026
   4    6    5    3    179.974
  11    6    5    3      0.026
  10    9    3    1    179.974
  10    9    3    5      0.026
  11   10    9    3      0.026
   6   11   10    9      0.026
   4    6   11   10    179.974
   5    6   11   10      0.026