Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90212453

Structure

InChI Key IUEHLAXLHVYGLI-UHFFFAOYSA-N
Smiles CC(C)Nc1cccc(C)c1C
InChI
InChI=1S/C11H17N/c1-8(2)12-11-7-5-6-9(3)10(11)4/h5-8,12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1
Molecular Weight 163.14
AlogP 3.12
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 63114-76-1
NORMAN SUSDAT
PubChem 6454512
ChemSpider 4956826.0