Molecule

ID:103246

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈NNaO₅S
Molecular Mass
311.32979
Exact Mass
311.08033796
Charge
0
InChI
InChI=1S/C12H19NO5S.Na/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2;/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKey
CJUDSKIRZCSXJA-UHFFFAOYSA-M
Canonic Smiles
CCN(c1cccc(c1)OC)CC(CS(=O)(=O)[O-])O.[Na+]
Isomeric Smiles
[Na+].CCN(CC(O)CS(=O)(=O)[O-])c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
-0.98529255
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.7011557
LogD (pH = 7.4)
-1.7059551
Log P
-0.39835438
Molar Refractivity
71.2255
Polarizability
28.398481
Polar Surface Area
89.9
Rotatable Bonds
7
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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