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

Structure

InChI Key PZTWELMXXHYEFC-NYYWCZLTSA-N
Smiles O=C(OC1=CC=C(C=C1)CCC(=O)C)C(=CC)C
InChI
InChI=1/C15H18O3/c1-4-11(2)15(17)18-14-9-7-13(8-10-14)6-5-12(3)16/h4,7-10H,5-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O3
Molecular Weight 246.13
AlogP 3.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84812-72-6
NORMAN SUSDAT
PubChem 6366003