Mrv1652305271900322D          

 13 13  0  0  0  0            999 V2000
   11.0364  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0364  -12.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508  -12.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4653  -12.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4653  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508  -10.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219  -12.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7508  -13.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0364  -13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1798  -10.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1798  -10.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8943  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088  -10.8876    0.0000 O   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
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030440

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC=C1O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

> <INCHI_KEY>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

> <FORMULA>
C9H12O4

> <MOLECULAR_WEIGHT>
184.1892

> <EXACT_MASS>
184.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.636009577166565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.11432451933333344

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.741893489428545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.909148631409135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97784960091455

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
47.2805

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyhydroxyphenylglycol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030440

> <GENERIC_NAME>
3-methoxy-4-hydroxyphenylglycol

$$$$