Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80881016

Structure

InChI Key ZPJOKRFOGKCNBA-UHFFFAOYSA-N
Smiles [H]N(CCC[N+]([H])(CC)CCC([O-])=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C23H23F25N2O3/c1-2-50(7-4-11(52)53)6-3-5-49-9-10(51)8-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h10,49,51H,2-9H2,1H3,(H,52,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23F25N2O3
Molecular Weight 850.13
AlogP 8.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 22.0
Polar Surface Area 72.8
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 93776-12-6
NORMAN SUSDAT
PubChem 3022240
ChemSpider 2288795.0