Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T68B8CX548
EPA CompTox DTXSID70152404

Structure

InChI Key HFMLLTVIMFEQRE-UHFFFAOYSA-N
Smiles Nc1cc(=O)nc[nH]1
InChI
InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N3O1
Molecular Weight 111.04
AlogP -0.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 72.03
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1193-22-2
NORMAN SUSDAT
FDA SRS T68B8CX548
PubChem 70944
ChemSpider 13856.0