Mrv1533005141512322D
10 9 0 0 0 0 999 V2000
0.5230 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 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 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
M CHG 1 7 -1
M END
> <DATABASE_ID>
FDB030318
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(O)(C(C)=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1
> <INCHI_KEY>
VUQLHQFKACOHNZ-UHFFFAOYSA-M
> <FORMULA>
C6H9O4
> <MOLECULAR_WEIGHT>
145.135
> <EXACT_MASS>
145.05063235
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
13.287244233245342
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethyl-2-hydroxy-3-oxobutanoate
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
0.23863807466666656
> <ALOGPS_LOGS>
-0.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.22864662869457
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.602709116384785
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6693092913361545
> <JCHEM_POLAR_SURFACE_AREA>
77.43
> <JCHEM_REFRACTIVITY>
43.95150000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.36e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aceto-2-hydroxybutanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030318
> <GENERIC_NAME>
2-aceto-2-hydroxy-butanoate
$$$$