Molecule

ID:105809

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
OCCN1CCN(CC1)CCS(=O)(=O)O[Na]
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.0064619
LogD (pH = 7.4)
-1.3749824
Log P
-1.0374
Molar Refractivity
55.8024
Polarizability
25.032272
Polar Surface Area
70.08
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation