Molecule

ID:97120

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₃S
Molecular Mass
303.2570296
Exact Mass
303.01769878
Charge
0
InChI
InChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-4-10(16-5-7)20-6-8-2-3-9(19-8)11(17)18/h1-5H,6H2,(H,17,18)
InChIKey
MYDIGMNTURCKBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CSc1ccc(cn1)C(F)(F)F
Isomeric Smiles
o1c(ccc1C(=O)O)CSc1ncc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.175272
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6028481
LogD (pH = 7.4)
-0.50035065
Log P
2.6383479
Molar Refractivity
67.2876
Polarizability
24.482145
Polar Surface Area
63.33
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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