Molecule

ID:60759

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄S
Molecular Mass
252.28628
Exact Mass
252.04562986
Charge
0
InChI
InChI=1S/C12H12O4S/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3
InChIKey
BGOFBJYATGXJII-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1C(=O)CC(=O)CC1c1cccs1
Isomeric Smiles
C1(C(c2sccc2)CC(=O)CC1=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.699584
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2682476
LogD (pH = 7.4)
2.2472777
Log P
2.0351882
Molar Refractivity
61.6119
Polarizability
23.993944
Polar Surface Area
60.44
Rotatable Bonds
3
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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