Mrv1652306172221402D
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 5 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 CHG 1 9 -1
M END
> <DATABASE_ID>
MMDBc0055058
> <DATABASE_NAME>
MIME
> <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)/p-1/t6-/m0/s1
> <INCHI_KEY>
VUQLHQFKACOHNZ-LURJTMIESA-M
> <FORMULA>
C6H9O4
> <MOLECULAR_WEIGHT>
145.135
> <EXACT_MASS>
145.05063235
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
13.299613973966837
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-ethyl-2-hydroxy-3-oxobutanoate
> <JCHEM_LOGP>
0.23863807466666656
> <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>
43.9515
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-aceto-2-hydroxybutanoate
> <JCHEM_VEBER_RULE>
0
$$$$