Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90221904

Structure

InChI Key GILALLLQYQVNEB-UHFFFAOYSA-N
Smiles CCNc1ccccc1c1ccc(OC)cc1
InChI
InChI=1S/C15H17NO/c1-3-16-15-7-5-4-6-14(15)12-8-10-13(17-2)11-9-12/h4-11,16H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N1O1
Molecular Weight 227.13
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 21.26
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 71672-79-2
NORMAN SUSDAT
PubChem 44150212
ChemSpider 21168289.0