2-Hydroxy-2-methyl-butanedioic acid.mol
  Mrv1652305271900062D          

 10  9  0  0  0  0            999 V2000
    0.9809   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    0.9502    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  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001372

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
XFTRTWQBIOMVPK-UHFFFAOYSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.68540259019519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylbutanedioic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.6808755420000001

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.3015290068332295

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3477157472119226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.967730895376275

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
29.5885

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citramalate, (+-)-

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001372

> <GENERIC_NAME>
2-Hydroxy-2-methylbutanedioic acid

$$$$