Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q8A8PS96FR
EPA CompTox DTXSID6065979

Structure

InChI Key QSNJWMJODWUDPJ-UHFFFAOYSA-N
Smiles O=C1c2cccc(NC3CCCCC3)c2C(=O)c2c1c(NC1CCCCC1)ccc2
InChI
InChI=1S/C26H30N2O2/c29-25-20-14-8-16-22(28-18-11-5-2-6-12-18)24(20)26(30)19-13-7-15-21(23(19)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30N2O2
Molecular Weight 402.23
AlogP 5.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 15958-68-6
NORMAN SUSDAT
FDA SRS Q8A8PS96FR
PubChem 85207
ChemSpider 76842.0