Molecule

ID:103615

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆NNaO₆S
Molecular Mass
265.25981
Exact Mass
265.05960252
Charge
0
InChI
InChI=1S/C7H17NO6S.Na/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14;/h8-11H,1-6H2,(H,12,13,14);/q;+1/p-1
InChIKey
FEGYIWVHCSRXCG-UHFFFAOYSA-M
Canonic Smiles
OCC(NCCCS(=O)(=O)[O-])(CO)CO.[Na+]
Isomeric Smiles
[Na+].OCC(CO)(CO)NCCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.89833564
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.4181337
LogD (pH = 7.4)
-4.4420524
Log P
-4.417834
Molar Refractivity
51.5601
Polarizability
21.75712
Polar Surface Area
129.92
Rotatable Bonds
8
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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