Mrv0541 04051517212D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9519    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006349

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
UYTRITJAZOPLCZ-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.115

> <EXACT_MASS>
132.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.036465828870035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
ECMDB24232

> <GENERIC_NAME>
autoinducer 2

$$$$