Molecule

ID:11745

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₅N₂
Molecular Mass
198.093436
Exact Mass
198.02163921
Charge
0
InChI
InChI=1S/C6H3F5N2/c7-3-1-2(6(9,10)11)4(8)5(12)13-3/h1H,(H2,12,13)
InChIKey
GJYDRBORZUFFEB-UHFFFAOYSA-N
Canonic Smiles
Fc1nc(N)c(c(c1)C(F)(F)F)F
Isomeric Smiles
c1c(nc(c(c1C(F)(F)F)F)N)F
Calculated Properties
JChem
Acid pKa
17.090399
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.078288
LogD (pH = 7.4)
2.078288
Log P
2.078288
Molar Refractivity
36.3362
Polarizability
11.865332
Polar Surface Area
38.91
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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