Molecule

ID:113476

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄S
Molecular Mass
293.29844
Exact Mass
293.04702685
Charge
0
InChI
InChI=1S/C12H11N3O4S/c13-10-1-3-11(4-2-10)20(18,19)14-12(16)9-5-7-15(17)8-6-9/h1-8H,13H2,(H,14,16)
InChIKey
TXIAKQMJFXTREO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)NC(=O)c1cc[n+](cc1)[O-]
Isomeric Smiles
S(=O)(=O)(NC(=O)c1cc[n+]([O-])cc1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
4.2892914
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6662751
LogD (pH = 7.4)
-1.8250384
Log P
-0.884696
Molar Refractivity
74.6853
Polarizability
27.70358
Polar Surface Area
114.72
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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