Mrv1652305161801192D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    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   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
BMDB0002916

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=C(O)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

> <INCHI_KEY>
XJNPNXSISMKQEX-UHFFFAOYSA-N

> <FORMULA>
C6H5NO4

> <MOLECULAR_WEIGHT>
155.1082

> <EXACT_MASS>
155.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.118485427435335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3060993619999999

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.832111468042104

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.177205174323545

> <JCHEM_PKA_STRONGEST_BASIC>
-6.433192237604282

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
36.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrocatechol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002916

> <GENERIC_NAME>
4-Nitrocatechol

> <SYNONYMS>
1,2-Dihydroxy-4-nitrobenzene; 3,4-Dihydroxy-1-nitrobenzene; 3,4-Dihydroxynitrobenzene; 4-Nitro-1,2-benzenediol; 4-Nitro-1,2-dihydroxybenzene; 4-nitro-Pyrocatechol4-Nitropyrocatechol NSC 80651; 4-Nitrobenzcatechin; p-Nitrocatechol

$$$$