Molecule

ID:114050

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₂N₂O₂
Molecular Mass
238.1902264
Exact Mass
238.05538395
Charge
0
InChI
InChI=1S/C11H8F2N2O2/c1-15-10(11(16)17)5-9(14-15)6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H,16,17)
InChIKey
FGJAILOFVCOWJI-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1F)c1cc(n(n1)C)C(=O)O
Isomeric Smiles
c1(n(nc(c1)c1cc(c(cc1)F)F)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2768252
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.08747344
LogD (pH = 7.4)
-1.134771
Log P
2.2971694
Molar Refractivity
67.2921
Polarizability
21.612743
Polar Surface Area
55.12
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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