Mrv0541 01301516572D          

  7  6  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041421

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3

> <INCHI_KEY>
QMXCHEVUAIPIRM-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.133

> <EXACT_MASS>
102.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.032494663385425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypentan-3-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.5583318516666667

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.40477079162987

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.715535164470744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3606088916369385

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.0178

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxypentan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-hydroxy-3-pentanone

> <CAS>
5704-20-1

$$$$