Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20220607

Structure

InChI Key AMWRPHGVAUGJDB-UHFFFAOYSA-N
Smiles CCOC(=O)CCNc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1
InChI
InChI=1S/C19H17NO5/c1-2-25-15(22)9-10-20-13-7-8-14(21)17-16(13)18(23)11-5-3-4-6-12(11)19(17)24/h3-8,20-21H,2,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N1O5
Molecular Weight 339.11
AlogP 2.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 92.7
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 70321-15-2
NORMAN SUSDAT
PubChem 44150898
ChemSpider 21168089.0