Molecule
ID:84459
General Information
Molecular Formula
C₁₂H₆Cl₅N₃O₂S
Molecular Mass
433.52494
Exact Mass
430.86233585
Charge
0
InChI
InChI=1S/C12H6Cl5N3O2S/c13-6-3-8(15)9(4-7(6)14)23(21,22)20-12(18)5-1-10(16)19-11(17)2-5/h1-4H,(H2,18,20)
InChIKey
DJQJIXFXOFZLGS-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=N)NS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)Cl)NC(=N)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.524451
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.673994
LogD (pH = 7.4)
4.470059
Log P
4.677626
Molar Refractivity
104.914
Polarizability
36.75823
Polar Surface Area
82.91
Rotatable Bonds
2
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
No Data Available
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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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