Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key JEGPYDCSZAKUGS-UHFFFAOYSA-N
Smiles CC1(CC3C(C2(C1=CC(O2)C(C)=O)C)O3)C
InChI
InChI=1S/C13H18O3/c1-7(14)8-5-10-12(2,3)6-9-11(15-9)13(10,4)16-8/h5,8-9,11H,6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O3
Molecular Weight 222.13
AlogP 1.86
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 38.83
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 80114-25-6
NORMAN SUSDAT
PubChem 565764
ChemSpider 491809.0