Molecule

ID:43356

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-2-16-12(15)9-10(14)13-11(17-9)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3
InChIKey
QKRYFBKKMLYRHO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1O)c1ccccc1
Isomeric Smiles
c1(c(nc(s1)c1ccccc1)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.372077
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.09042
LogD (pH = 7.4)
4.089979
Log P
4.0904255
Molar Refractivity
75.2204
Polarizability
25.292292
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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