Mrv1572004251603442D          

 11 11  0  0  0  0            999 V2000
   -3.5175    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007102

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1=CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3

> <INCHI_KEY>
PGAMJXWVUGDLRA-UHFFFAOYSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.209

> <EXACT_MASS>
154.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.815017586985654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-pentyl-2,3-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.0900981173333344

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.037997775249384

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2136426145578305

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.54730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-pentyl-3H-furan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-PENTYL-3H-FURAN-2-ONE

> <CAS>
51352-68-2

$$$$