Molecule

ID:94596

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₂
Molecular Mass
190.1656696
Exact Mass
190.07178296
Charge
0
InChI
InChI=1S/C8H9F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,4,12-13H2
InChIKey
WVJNRAAWYCHNFB-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1N)C(F)(F)F
Isomeric Smiles
Nc1c(cccc1CN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.92951
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7515235
LogD (pH = 7.4)
-0.4243578
Log P
1.1479368
Molar Refractivity
45.2055
Polarizability
15.967891
Polar Surface Area
52.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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