Mrv0541 07191216592D          
 
  9  8  0  0  1  0            999 V2000
   12.4891  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6325  -11.5497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3469  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3390  -12.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6266  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1973  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099  -12.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  4  7  1  1  0  0  0
  3  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB002034

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1

> <INCHI_KEY>
UYTRITJAZOPLCZ-BYPYZUCNSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.033645524022969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4,5-dihydroxypentane-2,3-dione

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.899894294333333

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.146731870345821

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689678941729687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0142122470959682

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
29.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2,3-pentanedione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21640

> <GENERIC_NAME>
(4S)-4,5-Dihydroxypentan-2,3-dione

$$$$