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

Structure

InChI Key UJUSOQVPBUMWBC-UHFFFAOYSA-N
Smiles CC(=O)On1ccccc1=O
InChI
InChI=1S/C7H7NO3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O3
Molecular Weight 153.04
AlogP -0.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 48.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1742-79-6
NORMAN SUSDAT
PubChem 12863383
ChemSpider 21405955.0