
  Mrv0541 02241203472D          

 12 11  0  0  1  0            999 V2000
   13.3989  -11.4805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1114  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6864  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3989  -12.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8276  -11.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1114  -10.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9701  -11.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6864  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6826  -12.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151  -12.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8192  -12.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5402  -11.0636    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  2  0  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>
M2MDB000823

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
HIIZAGQWABAMRR-BYPYZUCNSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.1513

> <EXACT_MASS>
174.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.826691841119715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-oxo-3-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.2326764389999998

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.030518812521971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.933653579611946

> <JCHEM_PKA_STRONGEST_BASIC>
-9.953657597776589

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
38.057900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-isopropyl-3-oxobutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
