Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V3X3G4TFG6
EPA CompTox DTXSID00195142

Structure

InChI Key ISULLEUFOQSBGY-UHFFFAOYSA-N
Smiles O=C1N=NC(=O)N1c1ccccc1
InChI
InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5N3O2
Molecular Weight 175.04
AlogP 2.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 62.1
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4233-33-4
NORMAN SUSDAT
FDA SRS V3X3G4TFG6
PubChem 77913
ChemSpider 70304.0