Molecule

ID:103611

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂NNaO₄S
Molecular Mass
217.21855
Exact Mass
217.03847315
Charge
0
InChI
InChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1
InChIKey
IRHWMYKYLWNHTL-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)CCN1CCOCC1.[Na+]
Isomeric Smiles
[Na+].[O-]S(=O)(=O)CCN1CCOCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.13
LogD (pH = 5.5)
-2.52
Log P
-2.49
Rotatable Bonds
3
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
-1.52
Polar Surface Area
69.67
Polarizability
18.16
Molar Refractivity
42.63
LOG S
0.77
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
References
Bioactivity
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