Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067505

Structure

InChI Key DBOAVDSSZWDGTH-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)N=Cc1ccc(OCC)cc1
InChI
InChI=1S/C19H23NO/c1-3-5-6-16-7-11-18(12-8-16)20-15-17-9-13-19(14-10-17)21-4-2/h7-15H,3-6H2,1-2H3/b20-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N1O1
Molecular Weight 281.18
AlogP 5.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 21.59
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 29743-08-6
NORMAN SUSDAT
PubChem 94406
ChemSpider 85198.0