Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067776

Structure

InChI Key QLXCYILNQJKHLM-UHFFFAOYSA-N
Smiles N#CCCNCc1cccnc1
InChI
InChI=1S/C9H11N3/c10-4-2-6-12-8-9-3-1-5-11-7-9/h1,3,5,7,12H,2,6,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N3
Molecular Weight 161.1
AlogP 1.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 48.71
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 33611-48-2
NORMAN SUSDAT
PubChem 118510
ChemSpider 105922.0