Molecule

ID:86665

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄S
Molecular Mass
240.27558
Exact Mass
240.04562986
Charge
0
InChI
InChI=1S/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3
InChIKey
GURISBRCVITOPA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)c1cccs1)C(=O)C
Isomeric Smiles
s1c(ccc1)C(=O)C(C(=O)OCC)C(=O)C
Calculated Properties
JChem
Acid pKa
3.7449052
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.53588724
LogD (pH = 7.4)
0.048967805
Log P
1.9030095
Molar Refractivity
59.0553
Polarizability
22.87509
Polar Surface Area
60.44
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
No Data Available
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Molecule Details
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References
Bioactivity
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