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

Structure

InChI Key LHIZUAMWFQUYCY-UHFFFAOYSA-N
Smiles CCCCCCCCOc1ccc(c(O)c1)C(=O)c2ccc(F)cc2
InChI
InChI=1S/C21H25FO3/c1-2-3-4-5-6-7-14-25-18-12-13-19(20(23)15-18)21(24)16-8-10-17(22)11-9-16/h8-13,15,23H,2-7,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25F1O3
Molecular Weight 344.18
AlogP 5.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 46.53
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 84794-99-0
NORMAN SUSDAT