Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O6W7VEW6KS

Structure

InChI Key MPMFCABZENCRHV-UHFFFAOYSA-N
Smiles [H+].[H+].[Cl-].[Cl-].CCN(CC)CCOc1ccc2c3ccc(OCCN(CC)CC)cc3C(=O)c2c1
InChI
InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N2O3
Molecular Weight 410.26
AlogP 4.34
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 42.01
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 27591-97-5
NORMAN SUSDAT
FDA SRS O6W7VEW6KS