Molecule

ID:43175

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO₂S
Molecular Mass
301.2842096
Exact Mass
301.03843423
Charge
0
InChI
InChI=1S/C13H10F3NO2S/c1-7-10(6-11(18)19)17-12(20-7)8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKey
HSUPZZFFKVGVFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc(sc1C)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)c1sc(c(n1)CC(=O)O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.5842257
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2268147
LogD (pH = 7.4)
1.45373
Log P
4.204117
Molar Refractivity
78.3336
Polarizability
25.552504
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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