Mrv2104 02172316122D          

 10 10  0  0  0  0            999 V2000
   -1.0714    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002609

> <DATABASE_NAME>
phytohub

> <SMILES>
OCCC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2

> <INCHI_KEY>
AMQIPHZFLIDOCB-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.166

> <EXACT_MASS>
138.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008761254940160977

> <JCHEM_AVERAGE_POLARIZABILITY>
14.812304315863951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxyethyl)phenol

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.1909919319999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.906560530761434

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.057053446685627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.422770555691474

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.6098

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyphenethyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$