Molecule

ID:50919

General Information
Structure
MolImage
Molecular Formula
C₃HClF₃N₃O₂S
Molecular Mass
235.5721496
Exact Mass
234.94300963
Charge
0
InChI
InChI=1S/C3HClF3N3O2S/c4-13(11,12)2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKey
NFUGWNIMNFPIQV-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(n1)S(=O)(=O)Cl)(F)F
Isomeric Smiles
c1(nc([nH]n1)C(F)(F)F)S(=O)(=O)Cl
Calculated Properties
JChem
Acid pKa
3.7928264
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.107139036
LogD (pH = 7.4)
-0.13609152
Log P
1.4713926
Molar Refractivity
38.5106
Polarizability
14.401539
Polar Surface Area
75.71
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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