Molecule

ID:96160

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClF₃N₂O₂
Molecular Mass
278.6150496
Exact Mass
278.00698978
Charge
0
InChI
InChI=1S/C10H6ClF3N2O2/c1-2-3-18-9(17)16-6-4-7(10(12,13)14)8(11)15-5-6/h1,4-5H,3H2,(H,16,17)
InChIKey
DLUIRFWHCUVOTI-UHFFFAOYSA-N
Canonic Smiles
C#CCOC(=O)Nc1cnc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
n1cc(cc(c1Cl)C(F)(F)F)NC(=O)OCC#C
Calculated Properties
JChem
Acid pKa
12.290867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.542728
LogD (pH = 7.4)
2.542723
Log P
2.5427282
Molar Refractivity
59.8077
Polarizability
21.035707
Polar Surface Area
51.22
Rotatable Bonds
4
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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