Molecule

ID:22582

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₃
Molecular Mass
201.1485496
Exact Mass
201.05138187
Charge
0
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)6-3-5(4-12)1-2-7(6)14-13/h1-3,14H,13H2
InChIKey
AGGXBOOGNPKSRU-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1C(F)(F)F)C#N
Isomeric Smiles
N(N)c1c(cc(cc1)C#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.244911
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9863558
LogD (pH = 7.4)
2.0971627
Log P
2.098833
Molar Refractivity
47.46
Polarizability
15.956658
Polar Surface Area
61.84
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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