Molecule

ID:12607

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKey
ZQRSXNJVEHLFCE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(NC(SC1)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5074902
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.77816516
LogD (pH = 7.4)
-1.3820566
Log P
-0.7635822
Molar Refractivity
61.7346
Polarizability
24.602547
Polar Surface Area
58.56
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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