Mrv1652309272007342D          

 11 11  0  0  0  0            999 V2000
 9980.8636 9979.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1527 9978.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4383 9979.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7236 9978.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7236 9977.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4381 9977.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1527 9977.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.0107 9977.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.5766 9978.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4380 9976.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1508 9976.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000838

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <INCHI_KEY>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.81738516647897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.224511573333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.807246236597697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895506955382694

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.0861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000838

> <GENERIC_NAME>
Vanillin

$$$$