Mrv0541 05061307192D
10 10 0 0 0 0 999 V2000
-1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 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
6 4 2 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
10 4 1 0 0 0 0
10 5 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033736
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC1OC(C)=C(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3
> <INCHI_KEY>
GWCRPYGYVRXVLI-UHFFFAOYSA-N
> <FORMULA>
C7H10O3
> <MOLECULAR_WEIGHT>
142.1525
> <EXACT_MASS>
142.062994186
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.514653585734772
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethyl-4-hydroxy-5-methyl-2,3-dihydrofuran-3-one
> <ALOGPS_LOGP>
0.11
> <JCHEM_LOGP>
0.7312850889999998
> <ALOGPS_LOGS>
0.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.295984186468505
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.536964121228373
> <JCHEM_PKA_STRONGEST_BASIC>
-4.2808376956542675
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
37.81670000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.36e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4-hydroxy-5-methyl-2H-furan-3-one
> <JCHEM_VEBER_RULE>
0
$$$$