Molecule
ID:123656
General Information
Molecular Formula
C₁₁H₈F₂N₂O₂
Molecular Mass
238.1902264
Exact Mass
238.05538395
Charge
0
InChI
InChI=1S/C11H8F2N2O2/c1-6-10(11(16)17)5-14-15(6)9-3-7(12)2-8(13)4-9/h2-5H,1H3,(H,16,17)
InChIKey
KKSVJUVNHWBSEG-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)cc(c1)n1ncc(c1C)C(=O)O
Isomeric Smiles
n1(c(c(cn1)C(=O)O)C)c1cc(cc(c1)F)F
Calculated Properties
JChem
Acid pKa
3.2525918
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.040049378
LogD (pH = 7.4)
-1.2369138
Log P
2.2016125
Molar Refractivity
57.2584
Polarizability
20.99251
Polar Surface Area
55.12
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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