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

Structure

InChI Key GOQGGGANVKPMNH-UHFFFAOYSA-N
Smiles COc1cc(CC=O)ccc1O
InChI
InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O3
Molecular Weight 166.06
AlogP 1.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5703-24-2
NORMAN SUSDAT