Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60966916

Structure

InChI Key DFSVLWDYYFZROH-UHFFFAOYSA-N
Smiles O=C1C(N)=C2CCCCC2N1C3=CC=C4OCOC4=C3
InChI
InChI=1/C15H16N2O3/c16-14-10-3-1-2-4-11(10)17(15(14)18)9-5-6-12-13(7-9)20-8-19-12/h5-7,11H,1-4,8,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N2O3
Molecular Weight 272.12
AlogP 1.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 64.79
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 52480-74-7
NORMAN SUSDAT
PubChem 103650