Molecule

ID:8239

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)6-3-1-5(2-4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
InChIKey
CCVCHQBLMDMSNN-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)c1nnn[nH]1)(F)F
Isomeric Smiles
c1(ccc(cc1)C(F)(F)F)c1nnn[nH]1
Calculated Properties
JChem
Acid pKa
7.4658666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8263993
LogD (pH = 7.4)
2.5719647
Log P
2.83094
Molar Refractivity
59.3939
Polarizability
16.911957
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
No Data Available
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Molecule Details
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References
Bioactivity
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