Mrv1652309042000012D
5 4 0 0 0 0 999 V2000
-1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 0.6187 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
2 5 2 0 0 0 0
M END
> <DATABASE_ID>
NP0000797
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
> <INCHI_KEY>
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
> <FORMULA>
C4H8O
> <MOLECULAR_WEIGHT>
72.1057
> <EXACT_MASS>
72.057514878
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
8.283031498013756
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butan-2-one
> <ALOGPS_LOGP>
0.41
> <JCHEM_LOGP>
0.8068156553333333
> <ALOGPS_LOGS>
0.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68029359996891
> <JCHEM_PKA_STRONGEST_BASIC>
-7.264650301548389
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
20.8217
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.30e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl(ethyl) ketone
> <JCHEM_VEBER_RULE>
1
$$$$