
  Mrv0541 02241203472D          

  9  8  0  0  1  0            999 V2000
   12.2505  -11.1174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3063  -10.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9633  -10.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505  -11.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484  -10.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3063   -9.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703  -11.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6762  -11.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595   -9.8812    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000589

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
JTEYKUFKXGDTEU-VKHMYHEASA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.481918919422803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.8215877916666663

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.137895474801091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7976532415810835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052703412545993

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
29.4405

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-2,3-dihydroxy-isovalerate

> <JCHEM_VEBER_RULE>
0

$$$$
