Mrv1652305052017402D          

 11 12  0  0  0  0            999 V2000
   -2.8580   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -3.9482    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
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015543

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

> <INCHI_KEY>
VMUXSMXIQBNMGZ-UHFFFAOYSA-N

> <FORMULA>
C9H8O2

> <MOLECULAR_WEIGHT>
148.1586

> <EXACT_MASS>
148.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.0896979839189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-1-benzopyran-2-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.8861694589999995

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.184845493185447

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.45530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocoumarin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015543

> <GENERIC_NAME>
3,4-Dihydro-2H-1-benzopyran-2-one

$$$$