Molecule

ID:103607

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆NNaO₅S
Molecular Mass
249.26041
Exact Mass
249.0646879
Charge
0
InChI
InChI=1S/C7H17NO5S.Na/c1-7(2,5-9)8-3-6(10)4-14(11,12)13;/h6,8-10H,3-5H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKey
UVGYCHPTWHWEPZ-UHFFFAOYSA-M
Canonic Smiles
OCC(NCC(CS(=O)(=O)[O-])O)(C)C.[Na+]
Isomeric Smiles
[Na+].CC(C)(CO)NCC(O)CS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.8093414
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.0143874
LogD (pH = 7.4)
-3.021674
Log P
-3.014303
Molar Refractivity
49.5698
Polarizability
21.058086
Polar Surface Area
109.69
Rotatable Bonds
6
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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