Mrv2104 06072104352D          

 12 11  0  0  0  0            999 V2000
    7.2238  -20.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712  -20.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178  -20.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415  -20.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823  -19.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178  -21.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3735  -20.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001  -20.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263  -21.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3513  -21.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764  -21.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364  -22.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001957

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
BITYXLXUCSKTJS-UHFFFAOYNA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.168

> <EXACT_MASS>
176.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9646464239106374

> <JCHEM_AVERAGE_POLARIZABILITY>
16.375472786453557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.566000838313116

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.629835264652625

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140578200901909

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
38.58409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylmalic acid

> <JCHEM_VEBER_RULE>
0

$$$$