Molecule

ID:28443

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅S₂
Molecular Mass
277.31734
Exact Mass
277.00786446
Charge
0
InChI
InChI=1S/C9H11NO5S2/c11-9(12)8-7(1-6-16-8)17(13,14)10-2-4-15-5-3-10/h1,6H,2-5H2,(H,11,12)
InChIKey
VMQOYLZOIIFQBE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)scc1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
3.0632596
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0259988
LogD (pH = 7.4)
-3.0879908
Log P
0.37859255
Molar Refractivity
61.2299
Polarizability
24.230879
Polar Surface Area
83.91
Rotatable Bonds
2
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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