Molecule

ID:12101

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₁₇OS
Molecular Mass
538.2636944
Exact Mass
538.02591571
Charge
0
InChI
InChI=1S/C13H11F17OS/c14-6(15,2-5-32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,1-5H2
InChIKey
MQUNHCVXSGLKTJ-UHFFFAOYSA-N
Canonic Smiles
OCCCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Calculated Properties
JChem
Acid pKa
15.947294
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.5157795
LogD (pH = 7.4)
6.5157795
Log P
6.5157795
Molar Refractivity
72.7257
Polarizability
27.63588
Polar Surface Area
20.23
Rotatable Bonds
13
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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