Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067621

Structure

InChI Key XEZPSTVEIZNGRR-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC)ccc1N
InChI
InChI=1S/C17H18N2O4/c1-22-16(20)12-8-10(3-5-14(12)18)7-11-4-6-15(19)13(9-11)17(21)23-2/h3-6,8-9H,7,18-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N2O4
Molecular Weight 314.13
AlogP 2.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 104.64
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 31383-81-0
NORMAN SUSDAT
PubChem 94419
ChemSpider 85209.0