Mrv1652305261923532D          

  9  8  0  0  0  0            999 V2000
   13.4655  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -12.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6090  -12.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945  -11.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -13.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -11.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3832  -11.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7511  -12.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022773

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
LXVSANCQXSSLPA-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.672227167482507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.005981158

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.916560738917497

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.208748201721341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9382417854830125

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.601099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-2-hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022773

> <GENERIC_NAME>
2-Ethyl-2-Hydroxybutyric acid

$$$$