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

Structure

InChI Key LVOASPZGXNAHJI-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)n2ccnc2
InChI
InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N3
Molecular Weight 159.08
AlogP 1.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.84
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2221-00-3
NORMAN SUSDAT