Molecule

ID:53704

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃N₅
Molecular Mass
253.1833496
Exact Mass
253.05752988
Charge
0
InChI
InChI=1S/C10H6F3N5/c11-10(12,13)7-2-1-3-16-9(7)18-8(15)6(4-14)5-17-18/h1-3,5H,15H2
InChIKey
GKZZYBJUXJKBAL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ncccc1C(F)(F)F
Isomeric Smiles
n1(c(c(cn1)C#N)N)c1c(C(F)(F)F)cccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4300596
LogD (pH = 7.4)
1.4301579
Log P
1.4301591
Molar Refractivity
58.2253
Polarizability
20.126875
Polar Surface Area
80.52
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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