Mrv0541 05061310442D          

 12 12  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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    1.2375    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01712

> <DATABASE_NAME>
YMDB

> <SMILES>
COC1=C(O)C=CC(CCO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

> <INCHI_KEY>
XHUBSJRBOQIZNI-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.670892239073055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxyethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.0333206663333336

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.95143078228585

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185383789635116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.410389186578838

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
46.073

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homovanillyl alcohol

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01712

> <GENERIC_NAME>
Homovanillyl alcohol

> <SYNONYMS>
(3-Methoxy-4-hydroxyphenyl)ethylene glycol; (4-Hydroxy-3-methoxyphenyl)ethylene glycol; 1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol; 2-(4-guaiacyl)-ethanol; 2-(4-hydroxy-3-methoxyphenyl)-ethanol; 3-Methoxy-4-hydroxyphenethylene glycol; 3-Methoxy-4-hydroxyphenyl glycol; 4-(2-Hydroxyethyl)-2-methoxyphenol; 4-(2-hydroxyethyl)guaiacol; 4-Hydroxy-3-methoxy-b-phenylglycol; 4-Hydroxy-3-methoxy-beta-phenylglycol; 4-Hydroxy-3-methoxyphenethyl alcohol; 4-Hydroxy-3-methoxyphenethylene glycol; 4-Hydroxy-3-methoxyphenyl glycol; 4-Hydroxy-3-methoxyphenylethyl alcohol; 4-Hydroxy-3-methoxyphenylglycol; Alcohol; Benzeneethanol, 4-hydroxy-3-methoxy-; guaiacyl ethanol; HMPG; Homovanilline alcohol; Hydroxymethoxyphenylglycol; Methoxyhydroxyphenylglycol; MHPG; MOPEG; Vanillic alcohol; Vanylglycol

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