Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MT4W9M54L4
EPA CompTox DTXSID00176870

Structure

InChI Key GWQIRICPSOISHC-UHFFFAOYSA-N
Smiles COc1ccc2c(=O)n(C)c(=O)c3c2c1c(OC)cc3
InChI
InChI=1S/C15H13NO4/c1-16-14(17)8-4-6-10(19-2)13-11(20-3)7-5-9(12(8)13)15(16)18/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13N1O4
Molecular Weight 271.08
AlogP 2.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 55.84
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 22330-42-3
NORMAN SUSDAT
FDA SRS MT4W9M54L4
PubChem 89659
ChemSpider 80922.0