Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10888290

Structure

InChI Key KCWWCWMGJOWTMY-UHFFFAOYSA-N
Smiles O=C1NC(=O)C(C=2C=CC=CC2)C(=O)N1CC=3C=CC=CC3
InChI
InChI=1/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O3
Molecular Weight 294.1
AlogP 2.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 69.97
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 72846-00-5
NORMAN SUSDAT
PubChem 166340