Mrv1533007281513152D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -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 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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
M  RAD  1   5   2
M  END
> <DATABASE_ID>
M2MDB006088

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C]1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H

> <INCHI_KEY>
XLHUBROMZOAQMV-UHFFFAOYSA-N

> <FORMULA>
C6H5O2

> <MOLECULAR_WEIGHT>
109.104

> <EXACT_MASS>
109.028954401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.194114844963504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl

> <JCHEM_LOGP>
0.9452744569999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.171682677450317

> <JCHEM_PKA_STRONGEST_BASIC>
-2.723705996883231

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.30069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB23979

> <GENERIC_NAME>
Semiquinone

$$$$