Molecule

ID:4357

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₄O₂S
Molecular Mass
356.05184
Exact Mass
353.88426115
Charge
0
InChI
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChIKey
JFIOVJDNOJYLKP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
Isomeric Smiles
Clc1c(O)c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)c1
Calculated Properties
JChem
Acid pKa
4.879444
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.251809
LogD (pH = 7.4)
3.2790732
Log P
5.971043
Molar Refractivity
81.9231
Polarizability
31.845959
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.12
LOG S
-5.33
Solubility (Water)
1.66e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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