Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N1AK9P0BVM
EPA CompTox DTXSID50205346

Structure

InChI Key PEWWLIQAXYMMAN-UHFFFAOYSA-N
Smiles COc1c(OC)c2c(n(C)c3c(cccc3)c2=O)c2c1OCO2
InChI
InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N1O5
Molecular Weight 313.1
AlogP 2.44
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 58.92
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 568-01-4
NORMAN SUSDAT
FDA SRS N1AK9P0BVM
PubChem 68433
ChemSpider 61714.0