Molecule

ID:95070

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-3-7(13)5(6)4-12/h1-3H,13H2
InChIKey
HKKKKTUZACXWLU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)cccc1C(F)(F)F
Isomeric Smiles
FC(c1c(c(ccc1)N)C#N)(F)F
Calculated Properties
JChem
Acid pKa
19.67027
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8782216
LogD (pH = 7.4)
1.878264
Log P
1.8782645
Molar Refractivity
42.4537
Polarizability
14.534698
Polar Surface Area
49.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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