Molecule

ID:21407

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃NO₂S
Molecular Mass
259.6333096
Exact Mass
258.96816175
Charge
0
InChI
InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
InChIKey
ZKBZHFCXIXOBTJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1S(=O)(=O)N)C(F)(F)F
Isomeric Smiles
c1(c(cc(cc1)C(F)(F)F)Cl)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.082989
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0610693
LogD (pH = 7.4)
2.053277
Log P
2.0611699
Molar Refractivity
48.9944
Polarizability
19.043373
Polar Surface Area
60.16
Rotatable Bonds
2
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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