Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F738MWY53L
EPA CompTox DTXSID40238163

Structure

InChI Key ANZIISNSHPKVRV-UHFFFAOYSA-N
Smiles COc1cc2CCN(Cc2cc1OC)c3cc(N)c4cc(OC)c(OC)cc4n3
InChI
InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N3O4
Molecular Weight 395.18
AlogP 3.41
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 79.07
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 90402-40-7
NORMAN SUSDAT
FDA SRS F738MWY53L