Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2071021

Structure

InChI Key ILRJSGCEAPKUQT-UHFFFAOYSA-N
Smiles CCCCCCC/C=CC#N
InChI
InChI=1S/C10H17N/c1-2-3-4-5-6-7-8-9-10-11/h8-9H,2-7H2,1H3/b9-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H17N1
Molecular Weight 151.14
AlogP 3.43
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68039-74-7
NORMAN SUSDAT
PubChem 106459
ChemSpider 4941786.0