Molecule

ID:107983

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄Cl₄O₅S
Molecular Mass
520.20986
Exact Mass
517.93160527
Charge
0
InChI
InChI=1S/C21H14Cl4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey
QMTGTVGVMYOWAO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(c(c(c1O)Cl)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1C)Cl)O
Isomeric Smiles
Cc1c(cc(Cl)c(O)c1Cl)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Cl)c(O)c(Cl)c1
Calculated Properties
JChem
Acid pKa
6.2335324
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
7.475628
LogD (pH = 7.4)
5.7591443
Log P
7.5517135
Molar Refractivity
123.418396
Polarizability
47.91472
Polar Surface Area
83.83
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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