Molecule

ID:27672

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₂S₂
Molecular Mass
332.44044
Exact Mass
332.06531976
Charge
0
InChI
InChI=1S/C16H16N2O2S2/c1-11-8-12(2)16(13(3)9-11)18-22(19,20)15-6-4-14(5-7-15)17-10-21/h4-9,18H,1-3H3
InChIKey
BQFIPAQABNGLTI-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)Nc1c(C)cc(cc1C)C
Isomeric Smiles
S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
8.042279
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.021898
LogD (pH = 7.4)
4.9449844
Log P
5.0230007
Molar Refractivity
95.0767
Polarizability
36.172844
Polar Surface Area
58.53
Rotatable Bonds
3
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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