Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068639

Structure

InChI Key BKETUCNJDZSSEV-UHFFFAOYSA-N
Smiles CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(N)c2)c(c1)C(C)(C)CC
InChI
InChI=1S/C26H37ClN2O2/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)31-15-9-10-24(30)29-19-12-13-21(27)22(28)17-19/h11-14,16-17H,7-10,15,28H2,1-6H3,(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H37Cl1N2O2
Molecular Weight 444.25
AlogP 7.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 67.84
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 51461-11-1
NORMAN SUSDAT
PubChem 171044
ChemSpider 149535.0