Molecule

ID:58804

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄S
Molecular Mass
231.26882
Exact Mass
231.0565289
Charge
0
InChI
InChI=1S/C9H13NO4S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6,11H,4-5,10H2,1H3
InChIKey
DERMVGUSAPXPSM-UHFFFAOYSA-N
Canonic Smiles
OCCS(=O)(=O)c1ccc(c(c1)N)OC
Isomeric Smiles
c1c(cc(c(c1)OC)N)S(=O)(=O)CCO
Calculated Properties
JChem
Acid pKa
14.883533
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7113301
LogD (pH = 7.4)
-0.7109604
Log P
-0.7109557
Molar Refractivity
57.0209
Polarizability
22.499418
Polar Surface Area
89.62
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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