Mrv2104 02172313282D          

 10 10  0  0  0  0            999 V2000
   20.9763  -21.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9763  -21.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6907  -22.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4052  -21.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4052  -21.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6907  -20.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1307  -20.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1307  -22.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2618  -20.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5573  -21.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002603

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2

> <INCHI_KEY>
FBTSUTGMWBDAAC-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.15

> <EXACT_MASS>
136.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.965061353798781e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
14.039555103039959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.1028172406666665

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.721948227964512

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.304353276358334

> <JCHEM_PKA_STRONGEST_BASIC>
-6.274234587487387

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.70609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxystyrene

> <JCHEM_VEBER_RULE>
0

$$$$