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

Structure

InChI Key KVQXEDZGNQGJBS-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)Oc1ccc(C)cc1
InChI
InChI=1S/C15H14O3/c1-11-3-7-14(8-4-11)18-15(16)12-5-9-13(17-2)10-6-12/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O3
Molecular Weight 242.09
AlogP 3.22
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 769149-91-9
NORMAN SUSDAT
PubChem 12824316
ChemSpider 12966156.0