Molecule

ID:9517

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₆N
Molecular Mass
253.1438192
Exact Mass
253.03261849
Charge
0
InChI
InChI=1S/C10H5F6N/c11-9(12,13)7-2-1-6(3-4-17)8(5-7)10(14,15)16/h1-2,5H,3H2
InChIKey
BJEJFFSIEUOCNS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)CC#N)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.878638
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.42464
LogD (pH = 7.4)
3.4246385
Log P
3.42464
Molar Refractivity
48.2923
Polarizability
16.654655
Polar Surface Area
23.79
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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