Molecule

ID:14898

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂N₄O₂
Molecular Mass
228.1556464
Exact Mass
228.04588189
Charge
0
InChI
InChI=1S/C8H6F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h2,5H,1H3,(H,15,16)
InChIKey
VIQHWADMQYGCLE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(F)F)n2c(n1)nc(n2)C(=O)O
Isomeric Smiles
n12c(nc(n2)C(=O)O)nc(cc1C(F)F)C
Calculated Properties
JChem
Acid pKa
2.7401896
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7304193
LogD (pH = 7.4)
-2.5849938
Log P
0.97041005
Molar Refractivity
60.075
Polarizability
17.353476
Polar Surface Area
80.38
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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