Molecule

ID:42696

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₄
Molecular Mass
214.1473096
Exact Mass
214.04663084
Charge
0
InChI
InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
InChIKey
KWSLGOVYXMQPPX-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc(c1)c1n[nH]nn1)(F)F
Isomeric Smiles
c1(nn[nH]n1)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.280681
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0345968
LogD (pH = 7.4)
0.53287154
Log P
2.1316543
Molar Refractivity
59.3939
Polarizability
16.916685
Polar Surface Area
54.46
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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