Molecule

ID:6781

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆F₃N₃O₂
Molecular Mass
281.1901496
Exact Mass
281.04121111
Charge
0
InChI
InChI=1S/C12H6F3N3O2/c13-12(14,15)8-2-1-3-9(4-8)18-6-7(5-16)10(19)17-11(18)20/h1-4,6H,(H,17,19,20)
InChIKey
WRRPMKHYWNEDAR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2cccc(c2)C(F)(F)F)c(=O)[nH]c1=O
Isomeric Smiles
c1c(cc(cc1)n1c(=O)[nH]c(=O)c(c1)C#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
0.9250941
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2258931
LogD (pH = 7.4)
-0.22688124
Log P
1.7160506
Molar Refractivity
61.6709
Polarizability
22.188715
Polar Surface Area
73.2
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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