Molecule

ID:130653

General Information
Structure
MolImage
Molecular Formula
C₈H₇KO₅S
Molecular Mass
254.30148
Exact Mass
253.965126
Charge
0
InChI
InChI=1S/C8H8O5S.K/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKey
ROAAZPXPHLVGPY-UHFFFAOYSA-M
Canonic Smiles
CC(=O)c1ccc(cc1)OS(=O)(=O)[O-].[K+]
Isomeric Smiles
CC(=O)c1ccc(cc1)OS(=O)(=O)[O-].[K+]
Calculated Properties
JChem
Acid pKa
-2.323614
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6243826
LogD (pH = 7.4)
-1.6243842
Log P
0.75201464
Molar Refractivity
47.3118
Polarizability
19.38013
Polar Surface Area
83.5
Rotatable Bonds
3
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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