Molecule

ID:103609

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈NNaO₄S
Molecular Mass
259.29829
Exact Mass
259.08542334
Charge
0
InChI
InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1
InChIKey
GGPORGHJKBOGDV-UHFFFAOYSA-M
Canonic Smiles
OC(CS(=O)(=O)[O-])CNC1CCCCC1.[Na+]
Isomeric Smiles
[Na+].OC(CNC1CCCCC1)CS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.6693309
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2220885
LogD (pH = 7.4)
-1.2233156
Log P
-1.2220783
Molar Refractivity
55.2347
Polarizability
23.310616
Polar Surface Area
89.46
Rotatable Bonds
5
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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