
  Mrv0541 02231219322D          

  8  8  0  0  0  0            999 V2000
   16.7886  -10.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -6.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -9.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -7.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -8.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0742   -8.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0742   -8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000459

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

> <INCHI_KEY>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.751706760439285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.553013032476033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676283592749463

> <JCHEM_PKA_STRONGEST_BASIC>
-5.887165947200477

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroquinone

> <JCHEM_VEBER_RULE>
0

$$$$
