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

Structure

InChI Key MSMAPCFQRXQMRL-UHFFFAOYSA-N
Smiles C=CC(=O)OC(C(=O)c1ccccc1)c1ccccc1
InChI
InChI=1S/C17H14O3/c1-2-15(18)20-17(14-11-7-4-8-12-14)16(19)13-9-5-3-6-10-13/h2-12,17H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O3
Molecular Weight 266.09
AlogP 3.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 18994-98-4
NORMAN SUSDAT
PubChem 86815
ChemSpider 78313.0