Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90177270

Structure

InChI Key LEWVRAMNXUWSFL-UHFFFAOYSA-N
Smiles N#CCC1=CCCC1
InChI
InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1
Molecular Weight 107.07
AlogP 2.01
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 22734-04-9
NORMAN SUSDAT
PubChem 89811
ChemSpider 81065.0