Mrv0541 05061305592D
8 8 0 0 0 0 999 V2000
-2.3923 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 0.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 -0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 -0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047278
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1CCC(=O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
> <INCHI_KEY>
OACYKCIZDVVNJL-UHFFFAOYSA-N
> <FORMULA>
C6H8O2
> <MOLECULAR_WEIGHT>
112.1265
> <EXACT_MASS>
112.0524295
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
11.296074595483816
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-methylcyclopentane-1,2-dione
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
1.4312628806666665
> <ALOGPS_LOGS>
-0.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.13699483999605
> <JCHEM_PKA_STRONGEST_BASIC>
-8.568755320581904
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
28.965899999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.39e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclopentane-1,2-dione
> <JCHEM_VEBER_RULE>
1
$$$$