Molecule

ID:108159

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈N₂O₅S
Molecular Mass
422.45372
Exact Mass
422.09364269
Charge
0
InChI
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3
InChIKey
BXIGAWRFDMDLTL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1N)C(=O)c1c(C2=O)cccc1
Isomeric Smiles
COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2C(=O)c3c(cccc3)C(=O)c2c1N
Calculated Properties
JChem
Acid pKa
7.493892
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.5791817
LogD (pH = 7.4)
3.3647475
Log P
3.5831954
Molar Refractivity
114.187996
Polarizability
43.603596
Polar Surface Area
115.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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