
  Mrv0541 02241203472D          

 12 11  0  0  1  0            999 V2000
   12.0042  -11.2318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7167  -10.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2917  -10.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042  -12.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4330  -11.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7167   -9.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753  -11.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -9.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879  -12.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7205  -12.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519  -12.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456  -10.8186    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
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000641

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

> <INCHI_KEY>
RNQHMTFBUSSBJQ-CRCLSJGQSA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.1672

> <EXACT_MASS>
176.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.47026870141532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.1609326116666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.519667331107795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6770578154838125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015599488752675

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
38.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-isopropylmalic acid

> <JCHEM_VEBER_RULE>
0

$$$$
