Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5073531

Structure

InChI Key UZJZIZFCQFZDHP-UHFFFAOYSA-N
Smiles N#Cc1cccc(c1C#N)N(=O)=O
InChI
InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3N3O2
Molecular Weight 173.02
AlogP 1.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 90.72
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 51762-67-5
NORMAN SUSDAT
PubChem 162652