Molecule

ID:111911

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₄NaO₂S
Molecular Mass
272.25883
Exact Mass
272.03439083
Charge
0
InChI
InChI=1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1
InChIKey
JLDCNMJPBBKAHH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1.[Na+]
Isomeric Smiles
[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1
Calculated Properties
JChem
Acid pKa
6.9899154
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.3748896
LogD (pH = 7.4)
-0.053857565
Log P
0.3872608
Molar Refractivity
63.4009
Polarizability
24.314198
Polar Surface Area
95.17
Rotatable Bonds
2
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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