Molecule

ID:42480

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₃S
Molecular Mass
266.2368696
Exact Mass
266.02244981
Charge
0
InChI
InChI=1S/C10H9F3O3S/c11-10(12,13)8(14)5-17-7-4-2-1-3-6(7)9(15)16/h1-4,8,14H,5H2,(H,15,16)
InChIKey
GQKOZTHXABATEO-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCC(O)C(F)(F)F)cccc1
Calculated Properties
JChem
Acid pKa
3.408742
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.24490854
LogD (pH = 7.4)
-1.0766468
Log P
2.3241217
Molar Refractivity
57.6889
Polarizability
21.362179
Polar Surface Area
57.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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