Molecule

ID:102927

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇N₂NaO₄S
Molecular Mass
260.28635
Exact Mass
260.08067232
Charge
0
InChI
InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1
InChIKey
RDZTWEVXRGYCFV-UHFFFAOYSA-M
Canonic Smiles
OCCN1CCN(CC1)CCS(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].OCCN1CCN(CC1)CCS(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.38
LogD (pH = 5.5)
-3.12
Log P
-3.11
Rotatable Bonds
5
H Donor
1
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
-1.34
Polar Surface Area
83.91
Polarizability
23.75
Molar Refractivity
55.90
LOG S
1.51
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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