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

Structure

InChI Key UIGLAZDLBZDVBL-UHFFFAOYSA-N
Smiles C#CC(O)C=1C=CC=CC1
InChI
InChI=1/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O
Molecular Weight 132.06
AlogP 1.35
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4187-87-5
NORMAN SUSDAT
PubChem 20155