Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00239818

Structure

InChI Key ODLIBBBOKDCNDU-UHFFFAOYSA-N
Smiles CC(C)c1cc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc(C(C)C)c1N
InChI
InChI=1S/C26H33N3/c1-16(2)23-14-20(15-24(17(3)4)26(23)29)11-19-7-10-25(28)21(13-19)12-18-5-8-22(27)9-6-18/h5-10,13-17H,11-12,27-29H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33N3
Molecular Weight 387.27
AlogP 5.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 78.06
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 93859-47-3
NORMAN SUSDAT
PubChem 3022746
ChemSpider 21165827.0