Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60192930

Structure

InChI Key MPWSRGAWRAYBJK-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(CN)cc1
InChI
InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1
Molecular Weight 163.14
AlogP 2.44
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 39895-55-1
NORMAN SUSDAT
PubChem 2735655
ChemSpider 59426.0