Mrv0541 05061306482D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  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  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010903

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

> <INCHI_KEY>
JXZJRYDTSDCGLO-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.049888508372412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)propane-1,2-dione

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8803596463333336

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.507929229091005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.429657503885309

> <JCHEM_POLAR_SURFACE_AREA>
47.28

> <JCHEM_REFRACTIVITY>
34.197700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010903

> <GENERIC_NAME>
alpha-Furyl methyl diketone

$$$$