Molecule

ID:15217

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₂N₃O₂
Molecular Mass
253.2048664
Exact Mass
253.06628298
Charge
0
InChI
InChI=1S/C11H9F2N3O2/c12-9(13)8-3-7(5-1-2-5)15-10-6(11(17)18)4-14-16(8)10/h3-5,9H,1-2H2,(H,17,18)
InChIKey
AZZCLQRJWLKGDA-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nc2n1ncc2C(=O)O)C1CC1)F
Isomeric Smiles
c12n(c(cc(n2)C2CC2)C(F)F)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4664729
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.49450764
LogD (pH = 7.4)
-1.8547373
Log P
1.5308111
Molar Refractivity
67.982
Polarizability
20.99908
Polar Surface Area
67.49
Rotatable Bonds
3
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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