Molecule

ID:105617

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆NNaO₃S
Molecular Mass
265.30441
Exact Mass
265.07485866
Charge
0
InChI
InChI=1S/C11H17NO3S.Na/c1-2-12(9-6-10-16(13,14)15)11-7-4-3-5-8-11;/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKey
FFJBIXKLISICDT-UHFFFAOYSA-M
Canonic Smiles
CCN(c1ccccc1)CCCS(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].CCN(CCCS(=O)(=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
-0.54191303
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.0058017173
LogD (pH = 7.4)
-0.8130447
Log P
0.4725316
Molar Refractivity
63.6652
Polarizability
25.19567
Polar Surface Area
60.44
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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