Mrv1652309272007312D          

  9  9  0  0  0  0            999 V2000
    6.7181   -6.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -5.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -7.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -7.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -6.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009011

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <INCHI_KEY>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.139

> <EXACT_MASS>
124.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.686283084612246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyphenol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977540753803286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8904950754181264

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiacol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009011

> <GENERIC_NAME>
Beechwood, creosote (fagus spp.)

$$$$