Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00648603

Structure

InChI Key CQRMOYNFGLMEAJ-UHFFFAOYSA-N
Smiles Cl.C1=CN2N=CC=CC2=N1
InChI
InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N3
Molecular Weight 119.05
AlogP 0.73
Hydrogen Bond Acceptor 3.0
Polar Surface Area 30.19
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18087-70-2
NORMAN SUSDAT
PubChem 25067285
ChemSpider 21429282.0