Molecule

ID:77146

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₄S
Molecular Mass
304.36084
Exact Mass
304.07692999
Charge
0
InChI
InChI=1S/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3
InChIKey
JQUXYELOVDQVSW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)OCC1Cc2c(O1)cccc2
Isomeric Smiles
O1c2ccccc2CC1COS(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.78924
LogD (pH = 7.4)
3.78924
Log P
3.78924
Molar Refractivity
79.736
Polarizability
31.985706
Polar Surface Area
52.6
Rotatable Bonds
4
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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