Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G47437IOW7
EPA CompTox DTXSID0022147

Structure

InChI Key WMQUKDQWMMOHSA-UHFFFAOYSA-N
Smiles CC(=O)c1ccncc1
InChI
InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O1
Molecular Weight 121.05
AlogP 1.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1122-54-9
NORMAN SUSDAT
FDA SRS G47437IOW7
PubChem 14282
ChemSpider 13644.0