Molecule
ID:57627
General Information
Molecular Formula
C₅H₄F₄N₂
Molecular Mass
168.0922728
Exact Mass
168.03106102
Charge
0
InChI
InChI=1S/C5H4F4N2/c6-4(7)2-1-3(5(8)9)11-10-2/h1,4-5H,(H,10,11)
InChIKey
YYPFZXBEOCAFDL-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1)C(F)F)F
Isomeric Smiles
[nH]1c(cc(n1)C(F)F)C(F)F
Calculated Properties
JChem
Acid pKa
12.171849
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1323496
LogD (pH = 7.4)
1.1162226
Log P
1.1325631
Molar Refractivity
29.4372
Polarizability
10.411883
Polar Surface Area
28.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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