Molecule

ID:104186

General Information
Structure
MolImage
Molecular Formula
C₈H₆KNO₄S
Molecular Mass
251.30084
Exact Mass
250.96546036
Charge
0
InChI
InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1
InChIKey
MDAWATNFDJIBBD-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)Oc1c[nH]c2c1cccc2.[K+]
Isomeric Smiles
[K+].[O-]S(=O)(=O)Oc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
-1.8154558
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0832647
LogD (pH = 7.4)
-1.0832696
Log P
1.2931291
Molar Refractivity
47.9955
Polarizability
20.739975
Polar Surface Area
82.22
Rotatable Bonds
2
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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