Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50202512

Structure

InChI Key VELLWTFWQTXZAU-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1C(C#N)c1c(C)cccc1C
InChI
InChI=1S/C18H19N/c1-12-7-5-8-13(2)17(12)16(11-19)18-14(3)9-6-10-15(18)4/h5-10,16H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N1
Molecular Weight 249.15
AlogP 4.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 54167-06-5
NORMAN SUSDAT
PubChem 3016857
ChemSpider 2284713.0