Molecule

ID:27671

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂N₂O₂S₂
Molecular Mass
359.25082
Exact Mass
357.94042487
Charge
0
InChI
InChI=1S/C13H8Cl2N2O2S2/c14-12-6-3-10(7-13(12)15)17-21(18,19)11-4-1-9(2-5-11)16-8-20/h1-7,17H
InChIKey
CHHRZVDVGJSDAN-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(Nc1cc(c(cc1)Cl)Cl)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
7.7118535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.688471
LogD (pH = 7.4)
4.5418186
Log P
4.6908255
Molar Refractivity
89.5627
Polarizability
34.689087
Polar Surface Area
58.53
Rotatable Bonds
3
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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