Mrv1652306172221362D
9 8 0 0 1 0 999 V2000
0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 5 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
3 1 1 0 0 0 0
5 2 1 6 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 3 2 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
5 9 1 6 0 0 0
M CHG 1 8 -1
M END
> <DATABASE_ID>
MMDBc0054849
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)[C@](C)(O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1
> <INCHI_KEY>
NMDWGEGFJUBKLB-YFKPBYRVSA-M
> <FORMULA>
C5H7O4
> <MOLECULAR_WEIGHT>
131.108
> <EXACT_MASS>
131.034982285
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
11.410027428326675
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-methyl-3-oxobutanoate
> <JCHEM_LOGP>
-0.2838843203333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.416069462259802
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4493929439633346
> <JCHEM_PKA_STRONGEST_BASIC>
-4.591623143588905
> <JCHEM_POLAR_SURFACE_AREA>
77.43
> <JCHEM_REFRACTIVITY>
39.4275
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-acetolactate
> <JCHEM_VEBER_RULE>
0
$$$$