Mrv1652309142020012D          

 11 11  0  0  0  0            999 V2000
    0.1787    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    1.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    1.5733    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
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  3  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030390

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(OC)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3

> <INCHI_KEY>
XQDNFAMOIPNVES-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.616963506749892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethoxyphenol

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3543379629999999

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455781315690116

> <JCHEM_PKA_STRONGEST_BASIC>
-4.546341747888122

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
40.9653

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethoxyphenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB030390

> <GENERIC_NAME>
3,5-dimethoxyphenol

$$$$