Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066544

Structure

InChI Key KZTROCYBPMKGAW-UHFFFAOYSA-N
Smiles CC(C)c1cc(Cc2cc(C(C)C)c(N)c(c2)C(C)C)cc(C(C)C)c1N
InChI
InChI=1S/C25H38N2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h10-17H,9,26-27H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H38N2
Molecular Weight 366.3
AlogP 6.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 52.04
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 19900-69-7
NORMAN SUSDAT
PubChem 88307
ChemSpider 14660347.0