Mrv0541 05061306512D          

 11 11  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    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
    1.2822    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
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    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
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027279

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(=O)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3

> <INCHI_KEY>
CSILYJHAPLAXTQ-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.310508144175405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-methylfuran-2-yl)propane-1,2-dione

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.0799209693333334

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.527306544817115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9612677380246564

> <JCHEM_POLAR_SURFACE_AREA>
47.28

> <JCHEM_REFRACTIVITY>
39.3474

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-methylfuran-2-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(5-Methyl-2-furanyl)-1,2-propanedione

> <CAS>
1197-20-2

$$$$