Molecule

ID:90215

General Information
Structure
MolImage
Molecular Formula
C₉H₈KNO₅S
Molecular Mass
281.32682
Exact Mass
280.97602504
Charge
0
InChI
InChI=1S/C9H7NO.K.H2O4S/c11-8-5-1-3-7-4-2-6-10-9(7)8;;1-5(2,3)4/h1-6,11H;;(H2,1,2,3,4)/q;+1;/p-1
InChIKey
KIKXRVWUVJHGSX-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)O.Oc1cccc2c1nccc2.[K+]
Isomeric Smiles
[O-]S(=O)(=O)O.n1c2c(ccc1)cccc2O.[K+]
Calculated Properties
JChem
Acid pKa
9.357015
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8162123
LogD (pH = 7.4)
1.8223643
Log P
1.8273351
Molar Refractivity
41.9602
Polarizability
17.599808
Polar Surface Area
33.12
Rotatable Bonds
0
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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