Mrv2104 06072104292D          

 14 15  0  0  0  0            999 V2000
   -1.2650    0.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001249

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
VYWFHBSBNKNWSB-UHFFFAOYNA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.214

> <EXACT_MASS>
192.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0034700494410744476

> <JCHEM_AVERAGE_POLARIZABILITY>
19.788608692535647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-hydroxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.9188873763333332

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.458154693249535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9643648283069695

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
51.326800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-hydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$