Molecule

ID:57252

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂N₄S
Molecular Mass
228.2218464
Exact Mass
228.02812365
Charge
0
InChI
InChI=1S/C8H6F2N4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey
TWSPAUYSSPCSGY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)c1nnc(n1N)S)F
Isomeric Smiles
n1nc(n(c1c1c(ccc(c1)F)F)N)S
Calculated Properties
JChem
Acid pKa
6.8866034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.99951226
LogD (pH = 7.4)
0.43688875
Log P
1.0163565
Molar Refractivity
68.1413
Polarizability
20.200153
Polar Surface Area
56.73
Rotatable Bonds
1
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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