Mrv1652306222023452D
10 9 0 0 1 0 999 V2000
2.2539 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.8250 0.0000 C 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 3 1 6 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
6 10 1 1 0 0 0
M END
> <DATABASE_ID>
FDB024147
> <DATABASE_NAME>
foodb
> <SMILES>
CC[C@](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)/t6-/m0/s1
> <INCHI_KEY>
VUQLHQFKACOHNZ-LURJTMIESA-N
> <FORMULA>
C6H10O4
> <MOLECULAR_WEIGHT>
146.1412
> <EXACT_MASS>
146.057908808
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
13.72478643988865
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid
> <ALOGPS_LOGP>
-0.58
> <JCHEM_LOGP>
0.23863807466666656
> <ALOGPS_LOGS>
0.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.228646628694571
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.602709116384785
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6693092913361545
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
33.114399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.59e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024147
> <GENERIC_NAME>
(S)-2-Aceto-2-hydroxybutanoic acid
$$$$