Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5M91328O79
EPA CompTox DTXSID80168758

Structure

InChI Key GELMUULTHMJVIE-UHFFFAOYSA-N
Smiles COC(=O)C1=CNc2cc(OC(C)C)c(OC(C)C)cc2C1=O
InChI
InChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10,12H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21N1O5
Molecular Weight 319.14
AlogP 2.95
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 74.19
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 1698-95-9
NORMAN SUSDAT
FDA SRS 5M91328O79