Molecule

ID:113181

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃NO₄S
Molecular Mass
339.3306496
Exact Mass
339.07521366
Charge
0
InChI
InChI=1S/C13H16F3NO4S/c1-9-2-5-11(6-3-9)22(20,21)17-8-10(13(14,15)16)4-7-12(18)19/h2-3,5-6,10,17H,4,7-8H2,1H3,(H,18,19)
InChIKey
DNXMHEYTZSKYTC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(F)(F)F)CNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(NCC(C(F)(F)F)CCC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.7775736
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.716174
LogD (pH = 7.4)
-0.86611605
Log P
2.440933
Molar Refractivity
73.5463
Polarizability
28.462341
Polar Surface Area
83.47
Rotatable Bonds
7
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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