Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1EVW48QLUN
EPA CompTox DTXSID30192407

Structure

InChI Key FMDGBNOKORNXFS-UHFFFAOYSA-N
Smiles CC(C)c1oc2ccccc2c1C(=O)c3ccncc3
InChI
InChI=1S/C17H15NO2/c1-11(2)17-15(13-5-3-4-6-14(13)20-17)16(19)12-7-9-18-10-8-12/h3-11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N1O2
Molecular Weight 265.11
AlogP 4.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.1
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 39178-37-5
NORMAN SUSDAT
FDA SRS 1EVW48QLUN