Molecule

ID:69215

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃FN₄O₂S
Molecular Mass
332.3527232
Exact Mass
332.0743249
Charge
0
InChI
InChI=1S/C15H13FN4O2S/c16-13-8-6-12(7-9-13)10-11-23(21,22)15-17-18-19-20(15)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKey
IDDVKAPYSSGYSK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CCS(=O)(=O)c1nnnn1c1ccccc1
Isomeric Smiles
n1(nnnc1S(=O)(=O)CCc1ccc(cc1)F)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.703499
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.843254
LogD (pH = 7.4)
2.843254
Log P
2.843254
Molar Refractivity
85.9708
Polarizability
32.79862
Polar Surface Area
77.74
Rotatable Bonds
5
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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