Molecule
ID:25780
General Information
Molecular Formula
C₁₂H₅ClF₃N₃O₂S
Molecular Mass
347.7002096
Exact Mass
346.97430976
Charge
0
InChI
InChI=1S/C12H5ClF3N3O2S/c13-9-2-1-7(22-9)5-3-8(12(14,15)16)19-10(17-5)4-6(18-19)11(20)21/h1-4H,(H,20,21)
InChIKey
SWWLTWBWFAYFLF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(s1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1sc(cc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1326888
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7340665
LogD (pH = 7.4)
0.6179357
Log P
4.0745196
Molar Refractivity
82.1278
Polarizability
27.692516
Polar Surface Area
67.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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