Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5VO63T4936
EPA CompTox DTXSID60204446

Structure

InChI Key FRQGJOFRWIILCX-UHFFFAOYSA-N
Smiles COC1=CC=C(C=C1)C(CN(C)C)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
InChI
InChI=1S/C26H29NO3/c1-27(2)18-25(19-6-12-22(28-3)13-7-19)26(20-8-14-23(29-4)15-9-20)21-10-16-24(30-5)17-11-21/h6-17H,18H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29NO3
Molecular Weight 403.21
AlogP 5.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 30.93
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 5585-64-8
NORMAN SUSDAT
FDA SRS 5VO63T4936
PubChem 11283
ChemSpider 10809.0