Molecule

ID:45309

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈O₃S
Molecular Mass
290.37732
Exact Mass
290.09766544
Charge
0
InChI
InChI=1S/C16H18O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKey
PNTNYXPTUOOGOK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)OCCCc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)OCCCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5032377
LogD (pH = 7.4)
4.5032377
Log P
4.5032377
Molar Refractivity
80.1726
Polarizability
32.03099
Polar Surface Area
43.37
Rotatable Bonds
6
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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