Mrv1533007151515362D          

 14 16  0  0  1  0            999 V2000
   -1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164    0.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB009610

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1

> <INCHI_KEY>
BSNSPNHWEMGXBT-HTQZYQBOSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.172

> <EXACT_MASS>
160.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.214164820253057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.8078802660000002

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.227304998729249

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.17520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009610

> <GENERIC_NAME>
2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone

$$$$