Molecule

ID:44504

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₄S
Molecular Mass
297.3302
Exact Mass
297.07832698
Charge
0
InChI
InChI=1S/C12H15N3O4S/c1-12(2,3)19-11(16)15-20(17,18)14-10-6-4-5-9(7-10)8-13/h4-7,14H,1-3H3,(H,15,16)
InChIKey
FCDRUPNQSZROAX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)NS(=O)(=O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1cc(cc(c1)NS(=O)(=O)NC(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
2.7321749
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4710525
LogD (pH = 7.4)
0.46541387
Log P
1.4082859
Molar Refractivity
72.2326
Polarizability
28.67134
Polar Surface Area
108.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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