Molecule

ID:122986

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-16-10-5-3-2-4-9(10)12-13-8(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
UQRCPUCDQWQRNV-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1scc(n1)CC(=O)O
Isomeric Smiles
c1(nc(CC(=O)O)cs1)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
4.3600755
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3498627
LogD (pH = 7.4)
-0.39900067
Log P
2.5227363
Molar Refractivity
73.7668
Polarizability
25.119045
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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