Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071417

Structure

InChI Key IHUXKNVDSOLKCH-UHFFFAOYSA-N
Smiles NCCNCCNCCNCCC#N
InChI
InChI=1S/C9H21N5/c10-2-1-4-12-6-8-14-9-7-13-5-3-11/h12-14H,1,3-9,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H21N5
Molecular Weight 199.18
AlogP -1.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 85.9
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68310-68-9
NORMAN SUSDAT
PubChem 110031
ChemSpider 96074.0