Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9052347

Structure

InChI Key UMQHJQGNGLQJPF-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1N(=O)=O
InChI
InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16N2O6
Molecular Weight 344.1
AlogP 2.85
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 108.63
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 67035-22-7
NORMAN SUSDAT
PubChem 128753
ChemSpider 114101.0