Molecule

ID:72048

General Information
Structure
Molecular Formula
C₁₀H₅ClNNaO₂S
Molecular Mass
261.65997
Exact Mass
260.96272137
Charge
0
InChI
InChI=1S/C10H6ClNO2S.Na/c11-7-4-2-1-3-6(7)8-5-15-9(12-8)10(13)14;/h1-5H,(H,13,14);/q;+1/p-1
InChIKey
UHNRIHTVWZIILT-UHFFFAOYSA-M
Canonic Smiles
Clc1ccccc1c1csc(n1)C(=O)[O-].[Na+]
Isomeric Smiles
n1c(csc1C(=O)[O-])c1c(Cl)cccc1.[Na+]
Calculated Properties
JChem
Acid pKa
2.94956
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7957492
LogD (pH = 7.4)
-0.17602049
Log P
3.3042867
Molar Refractivity
68.4059
Polarizability
23.19765
Polar Surface Area
53.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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