Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071642

Structure

InChI Key NOXHIROCWZYZHM-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)C(=O)C(=C/C=C/N(C(=O)C)c2ccccc2)C1=O
InChI
InChI=1S/C17H17N3O4/c1-12(21)20(13-8-5-4-6-9-13)11-7-10-14-15(22)18(2)17(24)19(3)16(14)23/h4-11H,1-3H3/b11-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N3O4
Molecular Weight 327.12
AlogP 1.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 78.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 68541-03-7
NORMAN SUSDAT
PubChem 110521
ChemSpider 4942109.0