Molecule

ID:62710

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₅S
Molecular Mass
209.22024
Exact Mass
209.03579346
Charge
0
InChI
InChI=1S/C6H11NO5S/c1-13(10,11)7-2-3-12-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey
HVEKNNWGSVDNJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1COCCN1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)COCC1)C
Calculated Properties
JChem
Acid pKa
3.100031
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.987061
LogD (pH = 7.4)
-5.0779
Log P
-1.6164583
Molar Refractivity
42.7647
Polarizability
17.856932
Polar Surface Area
83.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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