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

Structure

InChI Key BQIXNVNLJJIBQL-UHFFFAOYSA-N
Smiles CCC1CCC(OC1)c1ccc(cc1)-c1cc(F)c(c(F)c1)C(F)(F)Oc1cc(F)c(F)c(F)c1
InChI
InChI=1S/C26H21F7O2/c1-2-14-3-8-23(34-13-14)16-6-4-15(5-7-16)17-9-19(27)24(20(28)10-17)26(32,33)35-18-11-21(29)25(31)22(30)12-18/h4-7,9-12,14,23H,2-3,8,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21F7O2
Molecular Weight 498.14
AlogP 8.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 787582-75-6
NORMAN SUSDAT
PubChem 58995748
ChemSpider 23353142.0