Molecule

ID:89

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇N₃O₅S₂
Molecular Mass
441.56478
Exact Mass
441.13921298
Charge
0
InChI
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
InChIKey
IXTMWRCNAAVVAI-UHFFFAOYSA-N
Canonic Smiles
CN(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(Nc1ccc(CCN(CCOc2ccc(NS(=O)(=O)C)cc2)C)cc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.90
LogD (pH = 5.5)
-2.54
Log P
0.02
Rotatable Bonds
9
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
8.57
Polar Surface Area
104.81
Polarizability
47.51
Molar Refractivity
113.27
LOG S
-2.58
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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