Molecule

ID:39618

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂O₂S₂
Molecular Mass
319.22672
Exact Mass
317.93427686
Charge
0
InChI
InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey
UCHDVTOVFHVWOS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(c(ccs1)SCc1cc(c(cc1)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2717433
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7910757
LogD (pH = 7.4)
1.5687779
Log P
5.000712
Molar Refractivity
77.2344
Polarizability
29.678528
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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