Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KL52CY83PM
EPA CompTox DTXSID00174871

Structure

InChI Key IZWMZVDEYOKQCG-UHFFFAOYSA-N
Smiles COc1cc(OC)c(CNCc2c(OC)cc(OC)cc2)cc1
InChI
InChI=1S/C18H23NO4/c1-20-15-7-5-13(17(9-15)22-3)11-19-12-14-6-8-16(21-2)10-18(14)23-4/h5-10,19H,11-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N1O4
Molecular Weight 317.16
AlogP 3.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 48.95
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 20781-23-1
NORMAN SUSDAT
FDA SRS KL52CY83PM
PubChem 88696
ChemSpider 80032.0