Mrv0541 02241203462D          

  8  8  0  0  0  0            999 V2000
   14.7302   -8.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9052   -8.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4927   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7302   -9.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9052   -9.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427  -10.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4927  -10.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB004549

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H

> <INCHI_KEY>
WOAHJDHKFWSLKE-UHFFFAOYSA-N

> <FORMULA>
C6H4O2

> <MOLECULAR_WEIGHT>
108.0948

> <EXACT_MASS>
108.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.726379660773855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexa-3,5-diene-1,2-dione

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.3284922466666667

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.6673337567609

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
31.179

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-quinone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004549

> <GENERIC_NAME>
O-Quinone

$$$$