Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CES8AF5KGK
EPA CompTox DTXSID60156931

Structure

InChI Key GWIUAENVORNODL-UHFFFAOYSA-N
Smiles Cc1cccc(c1N)C(C)(C)C
InChI
InChI=1S/C11H17N/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7H,12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1
Molecular Weight 163.14
AlogP 2.87
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13117-94-7
NORMAN SUSDAT
FDA SRS CES8AF5KGK
PubChem 83155
ChemSpider 75023.0