Molecule

ID:85353

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃BrClN₃O₂S₂
Molecular Mass
528.91322
Exact Mass
527.01035867
Charge
0
InChI
InChI=1S/C21H22ClN3O2S2.BrH/c1-24-20(16-5-7-17(22)8-6-16)15-28-21(24)23-18-9-11-19(12-10-18)29(26,27)25-13-3-2-4-14-25;/h5-12,15H,2-4,13-14H2,1H3;1H
InChIKey
BIXRJIKJFCFZIF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1)C.[Br-]
Calculated Properties
JChem
Acid pKa
7.5979257
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.795635
LogD (pH = 7.4)
0.5924363
Log P
0.7990027
Molar Refractivity
128.9733
Polarizability
47.414524
Polar Surface Area
53.29
Rotatable Bonds
4
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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