Molecule

ID:7404

General Information
Structure
Molecular Formula
C₆H₄ClF₂NO₂S
Molecular Mass
227.6162664
Exact Mass
226.96193349
Charge
0
InChI
InChI=1S/C6H4ClF2NO2S/c7-3-1-4(8)5(9)2-6(3)13(10,11)12/h1-2H,(H2,10,11,12)
InChIKey
ISRYVAGBSSDMAR-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Cl)c(cc1F)S(=O)(=O)N
Isomeric Smiles
c1(c(cc(c(c1)S(=O)(=O)N)Cl)F)F
Calculated Properties
JChem
Acid pKa
7.937436
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4673227
LogD (pH = 7.4)
1.3722337
Log P
1.4687251
Molar Refractivity
43.4535
Polarizability
17.27314
Polar Surface Area
60.16
Rotatable Bonds
1
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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