Mrv1652310151923172D          

 14 15  0  0  0  0            999 V2000
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093650

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(CC2CCC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c12-9-3-1-8(2-4-9)7-10-5-6-11(13)14-10/h1-4,10,12H,5-7H2

> <INCHI_KEY>
OXASBXALVLRTKO-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.214

> <EXACT_MASS>
192.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.845982275459065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-hydroxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9188873763333332

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503501668075458

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958343887639903

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
51.326800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-hydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093650

> <GENERIC_NAME>
5-(3'-Hydroxyphenyl)-γ-valerolactone

$$$$