 
  Mrv0541 02231218302D          
 
 12 11  0  0  1  0            999 V2000
   10.5611   -8.7683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2737   -8.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486   -8.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611   -9.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900   -8.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -8.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486   -7.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864  -10.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2775  -10.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0089   -9.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7026   -8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -9.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  1 12  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000135

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)[C@@](O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
BITYXLXUCSKTJS-ZETCQYMHSA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.1672

> <EXACT_MASS>
176.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.372264381734944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.20661967933333347

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.566000838313116

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.629835264652623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140578200901909

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
38.5841

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-malic acid

> <JCHEM_VEBER_RULE>
0

$$$$
