Molecule

ID:133865

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇N₂NaO₆S₂
Molecular Mass
324.35015
Exact Mass
324.04257256
Charge
0
InChI
InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1
InChIKey
OGGAIRCLBMGXCZ-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O.[Na+]
Isomeric Smiles
C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-6.18
LogD (pH = 5.5)
-5.79
Log P
-4.84
Rotatable Bonds
6
H Donor
1
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
-1.78
Polar Surface Area
118.05
Polarizability
28.01
Molar Refractivity
64.29
LOG S
1.55
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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