Molecule

ID:40670

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₄S
Molecular Mass
304.36084
Exact Mass
304.07692999
Charge
0
InChI
InChI=1S/C16H16O4S/c1-12-3-9-15(10-4-12)21(18,19)11-16(17)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3
InChIKey
LNBSTWIFHFGNPP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(CC(=O)c1ccc(cc1)OC)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
11.535691
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.858094
LogD (pH = 7.4)
2.8580627
Log P
2.8580945
Molar Refractivity
81.2187
Polarizability
32.07851
Polar Surface Area
60.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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