Molecule

ID:117491

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-8-13-10(7-17-8)6-16-11-4-2-9(3-5-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
XLAHFZQELKMMMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1csc(n1)C
Isomeric Smiles
n1c(csc1C)COc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.361848
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.88644934
LogD (pH = 7.4)
-0.86191225
Log P
1.9004214
Molar Refractivity
63.5169
Polarizability
24.351297
Polar Surface Area
59.42
Rotatable Bonds
4
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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