Molecule

ID:36561

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃N₃S
Molecular Mass
257.2349496
Exact Mass
257.02345287
Charge
0
InChI
InChI=1S/C10H6F3N3S/c11-10(12,13)7-3-1-6(2-4-7)8-5-14-16-9(17)15-8/h1-5H,(H,15,16,17)
InChIKey
KDBCCBNRFZFYJI-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)c1cnnc(n1)S)(F)F
Isomeric Smiles
c1c(nc(nn1)S)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.587965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7525415
LogD (pH = 7.4)
2.7266414
Log P
2.752883
Molar Refractivity
61.2793
Polarizability
22.73974
Polar Surface Area
38.67
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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