Molecule

ID:78244

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-16-9-4-2-3-8(5-9)6-11-13-10(7-17-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
SOVUUUPGIUKZMT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Cc1scc(n1)C(=O)O
Isomeric Smiles
s1cc(nc1Cc1cccc(c1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1907136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.17988038
LogD (pH = 7.4)
-0.9735492
Log P
2.4752052
Molar Refractivity
63.7764
Polarizability
24.375437
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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