Mrv0541 02231220212D          

 12 12  0  0  0  0            999 V2000
   15.1533  -12.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7242  -13.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8677  -16.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8677  -14.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8677  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5821  -14.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1533  -13.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1533  -14.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4387  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4387  -14.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5821  -15.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8677  -11.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023632

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

> <INCHI_KEY>
GOQGGGANVKPMNH-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.814925287007217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.9911412656666663

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.359998305844062

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.9388836349945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8894177024457335

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8843

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homovanillin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023632

> <GENERIC_NAME>
Homovanillin

$$$$