Molecule

ID:118146

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃S
Molecular Mass
239.25106
Exact Mass
239.03646216
Charge
0
InChI
InChI=1S/C9H9N3O3S/c1-16(13,14)7-4-2-6(3-5-7)8-11-12-9(10)15-8/h2-5H,1H3,(H2,10,12)
InChIKey
PDVGZROAOOHWJU-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
o1c(nnc1N)c1ccc(S(=O)(=O)C)cc1
Calculated Properties
JChem
Acid pKa
12.817318
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.32491177
LogD (pH = 7.4)
-0.32491317
Log P
-0.32491162
Molar Refractivity
70.2625
Polarizability
22.903826
Polar Surface Area
99.08
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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