Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2L5TW6M6R6
EPA CompTox DTXSID5066950

Structure

InChI Key SESYNEDUKZDRJL-UHFFFAOYSA-N
Smiles Cc1nccn1CCC#N
InChI
InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3
Molecular Weight 135.08
AlogP 1.11
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 41.61
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 23996-55-6
NORMAN SUSDAT
FDA SRS 2L5TW6M6R6
PubChem 90328
ChemSpider 81549.0