Molecule

ID:98762

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁F₁₃O
Molecular Mass
488.3272816
Exact Mass
488.13848215
Charge
0
InChI
InChI=1S/C17H21F13O/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h8,10,31H,1-7,9,11H2
InChIKey
OCVCPUQNCRNBAZ-UHFFFAOYSA-N
Canonic Smiles
OCCCCCCCCC/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
OCCCCCCCCC/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
16.843943
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.8675904
LogD (pH = 7.4)
7.8675904
Log P
7.8675904
Molar Refractivity
84.332
Polarizability
30.878704
Polar Surface Area
20.23
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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