Molecule

ID:11233

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₆S
Molecular Mass
287.28902
Exact Mass
287.04635814
Charge
0
InChI
InChI=1S/C11H13NO6S/c1-7(11(13)14)12-19(15,16)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)
InChIKey
GUCRCHWPRACULN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
2.569452
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.4706914
LogD (pH = 7.4)
-3.145993
Log P
0.36283273
Molar Refractivity
64.6485
Polarizability
26.1452
Polar Surface Area
101.93
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
No Data Available
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Molecule Details
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References
Bioactivity
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