Molecule

ID:42197

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃N₃O₂
Molecular Mass
269.1794496
Exact Mass
269.04121111
Charge
0
InChI
InChI=1S/C11H6F3N3O2/c12-11(13,14)8-6(10(18)19)5-16-9(17-8)7-3-1-2-4-15-7/h1-5H,(H,18,19)
InChIKey
YUBDBOSNEOIDLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1C(F)(F)F)c1ccccn1
Isomeric Smiles
c1cnc(cc1)c1ncc(c(n1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.695221
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5824383
LogD (pH = 7.4)
-0.95515114
Log P
2.3889482
Molar Refractivity
68.4624
Polarizability
21.57574
Polar Surface Area
75.97
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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