Mrv0541 02241217082D          

 12 12  0  0  0  0            999 V2000
   -1.0318    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000865

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3

> <INCHI_KEY>
ZFBNNSOJNZBLLS-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.744913627019038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-methylphenol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.8677593523333331

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.752903011746964

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601533681151319

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
46.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-methylphenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000865

> <GENERIC_NAME>
2,6-Dimethoxy-4-methylphenol

$$$$