Molecule

ID:100910

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃N₃O
Molecular Mass
241.1693496
Exact Mass
241.04629649
Charge
0
InChI
InChI=1S/C10H6F3N3O/c11-10(12,13)7-4-8(17)16-9(15-7)6-2-1-3-14-5-6/h1-5H,(H,15,16,17)
InChIKey
AXOWDDVEWIYBFK-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(F)(F)F)c1cccnc1
Isomeric Smiles
n1c(nc(cc1C(F)(F)F)O)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.409446
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.768522
LogD (pH = 7.4)
2.7765114
Log P
2.7766566
Molar Refractivity
63.8726
Polarizability
19.746227
Polar Surface Area
58.9
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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