Molecule

ID:41467

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₃O₂S
Molecular Mass
246.2057096
Exact Mass
245.99623506
Charge
0
InChI
InChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
InChIKey
ROIKYRUNAMGSHG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)ccc(c2)C(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)cc(s2)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3227105
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3558596
LogD (pH = 7.4)
0.095950544
Log P
3.5171413
Molar Refractivity
52.4121
Polarizability
20.061758
Polar Surface Area
37.3
Rotatable Bonds
2
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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