Molecule

ID:7053

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClF₂NO₂S
Molecular Mass
227.6162664
Exact Mass
226.96193349
Charge
0
InChI
InChI=1S/C6H4ClF2NO2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H2,10,11,12)
InChIKey
AMCKYGNCTHBNJP-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(c(cc1Cl)F)S(=O)(=O)N
Isomeric Smiles
c1(c(cc(c(c1)F)S(=O)(=O)N)F)Cl
Calculated Properties
JChem
Acid pKa
7.4614406
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4645456
LogD (pH = 7.4)
1.2383257
Log P
1.4687251
Molar Refractivity
43.4535
Polarizability
17.282421
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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