Molecule

ID:24186

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄S
Molecular Mass
240.27558
Exact Mass
240.04562986
Charge
0
InChI
InChI=1S/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15)
InChIKey
YVUGOXHLJJWQFP-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)CCC(=O)c1cccs1
Isomeric Smiles
c1(C(=O)CCC(=O)CCC(=O)O)cccs1
Calculated Properties
JChem
Acid pKa
4.1617594
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.068184264
LogD (pH = 7.4)
-1.6359836
Log P
1.4231257
Molar Refractivity
58.6884
Polarizability
22.637281
Polar Surface Area
71.44
Rotatable Bonds
7
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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