Molecule

ID:111686

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClNNaO₂S
Molecular Mass
227.64375
Exact Mass
226.97837143
Charge
0
InChI
InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1
InChIKey
VDQQXEISLMTGAB-UHFFFAOYSA-N
Canonic Smiles
Cl[N-]S(=O)(=O)c1ccc(cc1)C.[Na+]
Isomeric Smiles
[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl
Calculated Properties
JChem
LogD (pH = 7.4)
1.63
LogD (pH = 5.5)
1.69
Log P
1.85
Rotatable Bonds
1
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.89
Polar Surface Area
43.37
Polarizability
18.65
Molar Refractivity
47.79
LOG S
-2.71
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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