
  Mrv0541 02231219402D          

  6  5  0  0  0  0            999 V2000
   31.6657  -15.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0946  -14.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802  -16.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8090  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0946  -15.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000484

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

> <INCHI_KEY>
ROWKJAVDOGWPAT-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.143149969881357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.1422039953333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.81975350602122

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723456226493909

> <JCHEM_PKA_STRONGEST_BASIC>
-3.357098011793852

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.3909

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetoin

> <JCHEM_VEBER_RULE>
1

$$$$
