Mrv0541 02241218052D          

 11 11  0  0  0  0            999 V2000
   -1.3721    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019451

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

> <INCHI_KEY>
HTOZHTBIOGGHDJ-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.163840149227127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)pentan-1-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.1808131556666663

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.458336192427723

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179129255187822

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
42.6806

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)pentan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019451

> <GENERIC_NAME>
1-(2-Furanyl)-1-pentanone

$$$$