Molecule

ID:86087

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₄S₂
Molecular Mass
323.34756
Exact Mass
323.00344778
Charge
0
InChI
InChI=1S/C12H9N3O4S2/c16-15-5-2-1-3-11(15)21(17,18)8-10-13-12(14-19-10)9-4-6-20-7-9/h1-7H,8H2
InChIKey
ORTYGDOFDLGWOR-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1ccccc1S(=O)(=O)Cc1onc(n1)c1cscc1
Isomeric Smiles
S(=O)(=O)(c1cccc[n+]1[O-])Cc1nc(no1)c1cscc1
Calculated Properties
JChem
Acid pKa
11.2749405
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.9194578
LogD (pH = 7.4)
0.9194007
Log P
0.9194585
Molar Refractivity
87.6396
Polarizability
29.692879
Polar Surface Area
98.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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