Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4V31KQF934
EPA CompTox DTXSID6047440

Structure

InChI Key YFDJCWXBKWRDPW-UHFFFAOYSA-N
Smiles CC(C)c1ccc(cc1)C#N
InChI
InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1
Molecular Weight 145.09
AlogP 2.68
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13816-33-6
NORMAN SUSDAT
FDA SRS 4V31KQF934
PubChem 26289
ChemSpider 24493.0