Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3D5H23A27Q
EPA CompTox DTXSID3060952

Structure

InChI Key LLEVMYXEJUDBTA-UHFFFAOYSA-N
Smiles N#CCCCCCC#N
InChI
InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2
Molecular Weight 122.08
AlogP 1.98
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 47.58
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 646-20-8
NORMAN SUSDAT
FDA SRS 3D5H23A27Q
PubChem 12590
ChemSpider 12070.0