Molecule

ID:10812

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N₃O₂
Molecular Mass
245.1580496
Exact Mass
245.04121111
Charge
0
InChI
InChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(13-4)3-5(14-15)8(16)17/h2-3H,1H3,(H,16,17)
InChIKey
UWQIEJSYYZOGBU-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1332452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.71441513
LogD (pH = 7.4)
-1.8308899
Log P
1.6256256
Molar Refractivity
61.1005
Polarizability
18.038536
Polar Surface Area
67.49
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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