Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071489

Structure

InChI Key LQCWXOOQZZDWCC-UHFFFAOYSA-N
Smiles CCOC(=O)c1c2n([nH]c1=O)c(=O)c1cccc3c(ccc2c13)N1CCOCC1
InChI
InChI=1S/C21H19N3O5/c1-2-29-21(27)17-18-13-6-7-15(23-8-10-28-11-9-23)12-4-3-5-14(16(12)13)20(26)24(18)22-19(17)25/h3-7H,2,8-11H2,1H3,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O5
Molecular Weight 393.13
AlogP 2.16
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 93.37
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 68399-98-4
NORMAN SUSDAT
PubChem 110150
ChemSpider 98917.0