Molecule

ID:82341

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Cl₄N₂O₃S
Molecular Mass
452.1392
Exact Mass
449.91662391
Charge
0
InChI
InChI=1S/C16H10Cl4N2O3S/c17-12-4-6-13(7-5-12)26(23,24)9-10-2-1-3-11(8-10)14-21-15(25-22-14)16(18,19)20/h1-8H,9H2
InChIKey
XTEGRLFTRCTUHQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)Cc1cccc(c1)c1noc(n1)C(Cl)(Cl)Cl
Isomeric Smiles
n1c(C(Cl)(Cl)Cl)onc1c1cc(ccc1)CS(=O)(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
16.26396
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.3260226
LogD (pH = 7.4)
5.3260226
Log P
5.3260226
Molar Refractivity
115.3785
Polarizability
40.71014
Polar Surface Area
73.06
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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