Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 18HGV9OC6G
EPA CompTox DTXSID1034503

Structure

InChI Key TYIYMOAHACZAMQ-CQSZACIVSA-N
Smiles CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
InChI
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20F1N1O4
Molecular Weight 357.14
AlogP 4.6
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 68.55
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 122008-85-9
NORMAN SUSDAT
FDA SRS 18HGV9OC6G
PubChem 180089
ChemSpider 156724.0