Molecule

ID:44582

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈ClNO₄S
Molecular Mass
415.88992
Exact Mass
415.06450674
Charge
0
InChI
InChI=1S/C21H18ClNO4S/c22-18-11-7-10-17(14-18)20(28(25,26)19-12-5-2-6-13-19)23-21(24)27-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H,23,24)
InChIKey
QZAUJXSQDZWJSB-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C(S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
Isomeric Smiles
S(=O)(=O)(C(NC(=O)OCc1ccccc1)c1cc(Cl)ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.926433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.0612507
LogD (pH = 7.4)
5.0612392
Log P
5.0612507
Molar Refractivity
107.6908
Polarizability
42.943275
Polar Surface Area
72.47
Rotatable Bonds
7
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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