Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G3EPM66LUZ
EPA CompTox DTXSID5065859

Structure

InChI Key YYBSEGBOVVQCAU-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)c1c(O)c2c(c(N)c1)C(=O)c1c(O)ccc(N)c1C2=O
InChI
InChI=1S/C22H18N2O5/c1-2-29-11-5-3-10(4-6-11)12-9-14(24)17-19(20(12)26)22(28)16-13(23)7-8-15(25)18(16)21(17)27/h3-9,25-26H,2,23-24H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O5
Molecular Weight 390.12
AlogP 3.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 135.87
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 15114-15-5
NORMAN SUSDAT
FDA SRS G3EPM66LUZ
PubChem 84797
ChemSpider 76495.0