Mrv0541 05061306312D
11 11 0 0 0 0 999 V2000
-3.5175 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
7 6 2 0 0 0 0
8 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 9 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032442
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC1OC(=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3
> <INCHI_KEY>
MXZSZHJBUODOJK-UHFFFAOYSA-N
> <FORMULA>
C9H14O2
> <MOLECULAR_WEIGHT>
154.2063
> <EXACT_MASS>
154.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
17.590005464880655
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-pentyl-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
2.74
> <JCHEM_LOGP>
2.809419003333333
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.020789896652373
> <JCHEM_PKA_STRONGEST_BASIC>
-6.819503248271471
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
43.99320000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.77e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-pentyl-5H-furan-2-one
> <JCHEM_VEBER_RULE>
1
$$$$