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

Structure

InChI Key CRBJVPSOOMDSPT-UHFFFAOYSA-N
Smiles O=CC=CC(=O)OC
InChI
InChI=1/C5H6O3/c1-8-5(7)3-2-4-6/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6O3
Molecular Weight 114.03
AlogP -0.09
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 7327-99-3
NORMAN SUSDAT
PubChem 111293