Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5909OF92EF
EPA CompTox DTXSID90200890

Structure

InChI Key NGUIETUITAYQOF-UHFFFAOYSA-N
Smiles CCN(CC)CCC1=C(NC(=O)O1)c2ccc(F)cc2
InChI
InChI=1S/C15H19FN2O2/c1-3-18(4-2)10-9-13-14(17-15(19)20-13)11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19F1N2O2
Molecular Weight 278.14
AlogP 2.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 41.9
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 52867-77-3
NORMAN SUSDAT
FDA SRS 5909OF92EF