Molecule

ID:101557

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃N₃O₂
Molecular Mass
271.1953296
Exact Mass
271.05686117
Charge
0
InChI
InChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)15-16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKey
IRJLZHQBWAUKGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1C)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(nnn(c1C)c1cc(C(F)(F)F)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8477116
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.19935708
LogD (pH = 7.4)
-0.69113326
Log P
2.7990315
Molar Refractivity
60.7843
Polarizability
21.938265
Polar Surface Area
68.01
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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