Molecule

ID:12796

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₆S
Molecular Mass
273.26244
Exact Mass
273.03070808
Charge
0
InChI
InChI=1S/C10H11NO6S/c12-10(13)6-11-18(14,15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5,11H,3-4,6H2,(H,12,13)
InChIKey
KMWLQLFXKIZXLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
c12cc(ccc1OCCO2)S(=O)(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.488325
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.1029134
LogD (pH = 7.4)
-3.7182825
Log P
-0.20593151
Molar Refractivity
60.1546
Polarizability
24.33173
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
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Molecule Details
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References
Bioactivity
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