Molecule

ID:58539

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄F₂N₄OS
Molecular Mass
324.3489664
Exact Mass
324.08563853
Charge
0
InChI
InChI=1S/C14H14F2N4OS/c15-9-1-2-11(10(16)7-9)18-12(21)14-20-19-13(22-14)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2,(H,18,21)
InChIKey
XKVKHAXBBDSVKD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)NC(=O)c1nnc(s1)C1CCNCC1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1F)F)C1CCNCC1
Calculated Properties
JChem
Acid pKa
6.9952917
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0351578
LogD (pH = 7.4)
0.16371985
Log P
0.26668596
Molar Refractivity
81.705
Polarizability
29.32434
Polar Surface Area
66.91
Rotatable Bonds
3
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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