Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ULT00P22MN
EPA CompTox DTXSID90167313

Structure

InChI Key HCELORQTHSKCQL-UHFFFAOYSA-N
Smiles Cc1ccc(C)c(CC#N)c1
InChI
InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1
Molecular Weight 145.09
AlogP 2.37
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 16213-85-7
NORMAN SUSDAT
FDA SRS ULT00P22MN
PubChem 27753
ChemSpider 25822.0