Molecule

ID:17494

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-6-7(10(12)13)4-5-8(9)16-3/h4-6H,1-3H3,(H,12,13)
InChIKey
MQLMCRQJDMMJSS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)N(C)C)C(=O)O
Isomeric Smiles
c1(c(ccc(c1)C(=O)O)OC)S(=O)(=O)N(C)C
Calculated Properties
JChem
Acid pKa
4.0570183
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9282818
LogD (pH = 7.4)
-2.5989177
Log P
0.52654034
Molar Refractivity
61.7287
Polarizability
24.262974
Polar Surface Area
83.91
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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