Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070794

Structure

InChI Key FKAQSUQGHZYXTL-UHFFFAOYSA-N
Smiles Nc1ccc(NCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChI
InChI=1S/C16H14N2O5/c17-7-1-2-8(18-5-6-19)12-11(7)15(22)13-9(20)3-4-10(21)14(13)16(12)23/h1-4,18-21H,5-6,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O5
Molecular Weight 314.09
AlogP 0.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 132.88
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 67905-11-7
NORMAN SUSDAT
PubChem 106019
ChemSpider 95513.0