Molecule

ID:10797

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₅S
Molecular Mass
271.28962
Exact Mass
271.05144352
Charge
0
InChI
InChI=1S/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
OHZRFPJQOHWDNK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc(cc1)NC(=O)C
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)CCC(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.2768111
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2863882
LogD (pH = 7.4)
-3.51246
Log P
-0.08155001
Molar Refractivity
65.6256
Polarizability
25.50918
Polar Surface Area
100.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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