Mrv1652309042000062D          

  9  8  0  0  0  0            999 V2000
10023.952810024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.669810024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.383310024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.098710024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.383310023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.238410024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.523910024.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.238410025.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.952810023.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000174

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
BKAJNAXTPSGJCU-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.995994785498697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.4979975616666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528051095084082

> <JCHEM_PKA_STRONGEST_BASIC>
-9.662090237480372

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoisocaproate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00695

> <GENERIC_NAME>
Ketoleucine

$$$$