Molecule

ID:55440

General Information
Structure
MolImage
Molecular Formula
C₆H₅NaO₄S
Molecular Mass
196.15627
Exact Mass
195.98062392
Charge
0
InChI
InChI=1S/C6H6O4S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1
InChIKey
SYGMNXFMNIFZLK-UHFFFAOYSA-M
Canonic Smiles
Oc1cccc(c1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
c1ccc(cc1O)S(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-2.587923
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5259452
LogD (pH = 7.4)
-1.5363631
Log P
0.8505872
Molar Refractivity
37.5397
Polarizability
15.530931
Polar Surface Area
77.43
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation