Molecule

ID:55623

General Information
Structure
MolImage
Molecular Formula
C₅H₄NNaO₂S
Molecular Mass
165.14553
Exact Mass
164.98604365
Charge
0
InChI
InChI=1S/C5H5NO2S.Na/c1-3-2-6-4(9-3)5(7)8;/h2H,1H3,(H,7,8);/q;+1/p-1
InChIKey
BFKXLNYVOQXJJG-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1ncc(s1)C.[Na+]
Isomeric Smiles
c1(ncc(s1)C)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.0077193
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.1520075
LogD (pH = 7.4)
-2.1618803
Log P
1.3130271
Molar Refractivity
43.8932
Polarizability
12.247202
Polar Surface Area
53.02
Rotatable Bonds
1
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
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References
Bioactivity
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