Mrv1652303082006172D
9 8 0 0 1 0 999 V2000
-0.1914 0.7145 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 2 0 0 0 0 0 0 0 0 0
1.2375 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 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 1 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
M CHG 1 8 -1
M END
> <DATABASE_ID>
M2MDB000605
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC[C@H](C)C(=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1
> <INCHI_KEY>
JVQYSWDUAOAHFM-BYPYZUCNSA-M
> <FORMULA>
C6H9O3
> <MOLECULAR_WEIGHT>
129.1339
> <EXACT_MASS>
129.055169154
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
12.567251401588866
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-methyl-2-oxopentanoate
> <ALOGPS_LOGP>
0.90
> <JCHEM_LOGP>
1.7539647436666668
> <ALOGPS_LOGS>
-1.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905273
> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358
> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996
> <JCHEM_REFRACTIVITY>
42.629200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-methyl-2-oxopentanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04091
> <GENERIC_NAME>
2-Keto-3-methyl-valerate
$$$$