Molecule

ID:98928

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClF₃N₂O₃S
Molecular Mass
354.7326096
Exact Mass
354.00527553
Charge
0
InChI
InChI=1S/C12H10ClF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3
InChIKey
LBMPEPGKXYHIAZ-UHFFFAOYSA-N
Canonic Smiles
OCc1c(n(nc1C(F)(F)F)C)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
n1c(C(F)(F)F)c(c(n1C)S(=O)(=O)c1ccc(cc1)Cl)CO
Calculated Properties
JChem
Acid pKa
13.749391
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5456252
LogD (pH = 7.4)
2.545625
Log P
2.5456252
Molar Refractivity
84.9693
Polarizability
28.72611
Polar Surface Area
72.19
Rotatable Bonds
4
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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