Mrv0541 05061308402D          

 14 14  0  0  0  0            999 V2000
    1.4760    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029612

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC(=O)C1=COC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13)

> <INCHI_KEY>
IVEUNBPJQOKPGL-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.648451669534047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-3-yl)-2-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.4835565453333328

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.65425633306014

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112236930010764

> <JCHEM_PKA_STRONGEST_BASIC>
-4.098078460458775

> <JCHEM_POLAR_SURFACE_AREA>
67.51

> <JCHEM_REFRACTIVITY>
49.04300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-2-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(S)-Batatic acid

> <CAS>
496-07-1

> <SYNONYMS>
Batatic acid

$$$$