Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067133

Structure

InChI Key FTYQWGDZBXEMPO-UHFFFAOYSA-N
Smiles CN(C)CCCNc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C26H27N3O2/c1-17-9-11-18(12-10-17)28-22-14-13-21(27-15-6-16-29(2)3)23-24(22)26(31)20-8-5-4-7-19(20)25(23)30/h4-5,7-14,27-28H,6,15-16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27N3O2
Molecular Weight 413.21
AlogP 4.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 61.44
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 25743-94-6
NORMAN SUSDAT
PubChem 117621
ChemSpider 105110.0