Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071147

Structure

InChI Key NGNAFXRFKWRTKB-UHFFFAOYSA-N
Smiles OCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O
InChI
InChI=1S/C22H18N2O5/c25-11-10-23-13-6-8-15(26)19-17(13)21(28)20-16(27)9-7-14(18(20)22(19)29)24-12-4-2-1-3-5-12/h1-9,23-27H,10-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O5
Molecular Weight 390.12
AlogP 3.02
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 118.89
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 68133-70-0
NORMAN SUSDAT
PubChem 109547
ChemSpider 98483.0