Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70183672

Structure

InChI Key LAGFUXOTKFAPEC-UHFFFAOYSA-N
Smiles Cc1ccccc1n1cncn1
InChI
InChI=1S/C9H9N3/c1-8-4-2-3-5-9(8)12-7-10-6-11-12/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N3
Molecular Weight 159.08
AlogP 1.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 30.71
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 29466-14-6
NORMAN SUSDAT
PubChem 169042
ChemSpider 147847.0