Mrv0541 02241221232D
8 8 0 0 0 0 999 V2000
-1.4242 1.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 1.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
2 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302935
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC1OC(=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3
> <INCHI_KEY>
GOUILHYTHSOMQJ-UHFFFAOYSA-N
> <FORMULA>
C6H8O2
> <MOLECULAR_WEIGHT>
112.1265
> <EXACT_MASS>
112.0524295
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
11.43021042841298
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-ethyl-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
1.4757130083333332
> <ALOGPS_LOGS>
-0.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.208791515745938
> <JCHEM_PKA_STRONGEST_BASIC>
-6.819482621115993
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
30.190199999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.48e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-5H-furan-2-one
> <JCHEM_VEBER_RULE>
1
$$$$