Mrv0541 05061305382D          

 13 13  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    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    1.9393    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
    0.5678    1.1143    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
    1.4652   -0.8227    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
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025003

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1CC(C(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)9(12)13-6/h6-7H,2-5H2,1H3,(H,10,11)

> <INCHI_KEY>
XCIYLBHMPNYNTF-UHFFFAOYSA-N

> <FORMULA>
C9H14O4

> <MOLECULAR_WEIGHT>
186.2051

> <EXACT_MASS>
186.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.055066939998014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-2-oxooxolane-3-carboxylic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.7124649326666663

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163050250952796

> <JCHEM_PKA_STRONGEST_BASIC>
-7.196951633459252

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
44.744600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-2-oxooxolane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Butyltetrahydro-2-oxo-3-furancarboxylic acid

$$$$