Mrv2104 06072104242D          

  8  8  0  0  0  0            999 V2000
    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    0.4125    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   -0.8250    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  2  0  0  0  0
  1  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000583

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.112

> <EXACT_MASS>
110.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004529271856324016

> <JCHEM_AVERAGE_POLARIZABILITY>
10.692331813285529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794732100904417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342309260967141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287220763519361

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
catechol

> <JCHEM_VEBER_RULE>
0

$$$$