Mrv1652305271900212D          

 13 13  0  0  0  0            999 V2000
10001.055910000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7701 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.484410000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055910001.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194710000.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4755 9999.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1947 9998.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.339210000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.624810000.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9103 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9102 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6247 9998.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3393 9999.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11  7  1  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029771

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

> <INCHI_KEY>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09491265747998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5154861926666663

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99693700044588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896925778812261

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
46.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029771

> <GENERIC_NAME>
methyl 4-hydroxy-3-methoxybenzoate

$$$$