Molecule

ID:25849

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₂S
Molecular Mass
272.36204
Exact Mass
272.08710075
Charge
0
InChI
InChI=1S/C16H16O2S/c1-12-3-6-15(7-4-12)19-11-14-9-13(10-17)5-8-16(14)18-2/h3-10H,11H2,1-2H3
InChIKey
KIKOGRVQWGXMDJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1ccc(cc1)C)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OC)CSc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2904105
LogD (pH = 7.4)
4.2904105
Log P
4.2904105
Molar Refractivity
81.5671
Polarizability
30.989712
Polar Surface Area
26.3
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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