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

Structure

InChI Key AXCXHFKZHDEKTP-NSCUHMNNSA-N
Smiles COc1ccc(C=CC=O)cc1
InChI
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O2
Molecular Weight 162.07
AlogP 1.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1963-36-6
NORMAN SUSDAT
PubChem 641294
ChemSpider 556586.0