Molecule

ID:60032

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)19-9-3-1-7(2-4-9)11-16-8(6-20-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey
UGCKGOAARBQDHA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1c(scc1CC(=O)O)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
4.1081553
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6894405
LogD (pH = 7.4)
1.0075108
Log P
4.111519
Molar Refractivity
70.3739
Polarizability
24.605812
Polar Surface Area
59.42
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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