Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8025549

Structure

InChI Key FEIWNULTQYHCDN-XMHGGMMESA-N
Smiles CCCCc1ccc(cc1)N=Cc1ccc(OC)cc1
InChI
InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3/b19-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N1O1
Molecular Weight 267.16
AlogP 4.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 21.59
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 26227-73-6
NORMAN SUSDAT
ChemSpider 30817.0