Mrv0541 02231216282D          

 12 12  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
DB02797

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)C1=CC=CC(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H

> <INCHI_KEY>
InChIKey=ZNRGSYUVFVNSAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.224128016451274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.038988151

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6BNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-nitrophenyl)boronic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.5933999999999995

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
166.927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.725264968566027

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.487183767592784

> <JCHEM_PKA_STRONGEST_BASIC>
-5.515835299951491

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
37.928200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrophenylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Nitrophenylboronic Acid

$$$$