Mrv0541 12021206432D          

 15 16  0  0  0  0            999 V2000
    3.6241   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -7.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -6.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -6.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041561

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2

> <INCHI_KEY>
WAKFBGOXOFLZLZ-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79975221647445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6153220546666665

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.648682442384866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18696934572943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67117818466279

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
53.307700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone

$$$$