Mrv0541 02231218572D          

  8  8  0  0  1  0            999 V2000
    0.5379    0.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1768    0.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5379   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -1.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001164

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1C=CC=C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1

> <INCHI_KEY>
YDRSQRPHLBEPTP-PHDIDXHHSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.128618776328981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-cyclohexa-3,5-diene-1,2-diol

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.2062385373333335

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.906934345595712

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.466901470170704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3377067768439073

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
32.562200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arene diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001164

> <GENERIC_NAME>
trans-1,2-Dihydrobenzene-1,2-diol

> <SYNONYMS>
Arene diol; cis-3,5-cyclohexadiene-1,2-diol solution; racemic mixture of (+)- and (-)-1,2-Dihydroxy-1,2-dihydrobenzene; rel-(1R,2R)-cyclohexa-3,5-diene-1,2-diol; trans-(+-)-3,5-Cyclohexadiene-1,2-diol; trans-1,2-Dihydrobenzene-1,2-diol; trans-3,5-Cyclohexadiene-1,2-diol

$$$$