Molecule

ID:103610

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉N₂NaO₅S
Molecular Mass
290.31233
Exact Mass
290.091237
Charge
0
InChI
InChI=1S/C9H20N2O5S.Na/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16;/h9,12-13H,1-8H2,(H,14,15,16);/q;+1/p-1
InChIKey
YCLWMUYXEGEIGD-UHFFFAOYSA-M
Canonic Smiles
OCCN1CCN(CC1)CC(CS(=O)(=O)[O-])O.[Na+]
Isomeric Smiles
[Na+].OCCN1CCN(CC1)CC(O)CS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.95096964
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-3.74228
LogD (pH = 7.4)
-3.8322093
Log P
-3.7420354
Molar Refractivity
61.8576
Polarizability
25.518368
Polar Surface Area
104.14
Rotatable Bonds
6
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
References
Bioactivity
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