Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 088YQ1PU8W
EPA CompTox DTXSID3062360

Structure

InChI Key WSPPHHAIMCTKNN-UHFFFAOYSA-N
Smiles COc1c(N)c2c(c(O)c1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C15H11NO4/c1-20-10-6-9(17)11-12(13(10)16)15(19)8-5-3-2-4-7(8)14(11)18/h2-6,17H,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11N1O4
Molecular Weight 269.07
AlogP 1.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 89.62
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 2379-90-0
NORMAN SUSDAT
FDA SRS 088YQ1PU8W
PubChem 16927
ChemSpider 16038.0