Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N5F6ANW5R2
EPA CompTox DTXSID4066965

Structure

InChI Key SDJOUGYEUFYPLL-UHFFFAOYSA-N
Smiles [N-]=[N+]=Nc1ccc(C=O)cc1
InChI
InChI=1S/C7H5N3O/c8-10-9-7-3-1-6(5-11)2-4-7/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N3O1
Molecular Weight 147.04
AlogP 2.44
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 65.83
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 24173-36-2
NORMAN SUSDAT
FDA SRS N5F6ANW5R2
PubChem 90385
ChemSpider 81603.0