Molecule

ID:100219

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀FN₃
Molecular Mass
239.2477032
Exact Mass
239.08587556
Charge
0
InChI
InChI=1S/C14H10FN3/c1-18-7-3-6-14(18)12(9-17)10-4-2-5-13(15)11(10)8-16/h2-7,12H,1H3
InChIKey
WNKVQLPPLKLOOG-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccc(c1C#N)F)c1cccn1C
Isomeric Smiles
n1(cccc1C(c1cccc(c1C#N)F)C#N)C
Calculated Properties
JChem
Acid pKa
10.617952
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5680892
LogD (pH = 7.4)
2.56783
Log P
2.5680926
Molar Refractivity
66.4854
Polarizability
24.401342
Polar Surface Area
52.51
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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