Molecule

ID:9267

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃
Molecular Mass
177.1271496
Exact Mass
177.05138187
Charge
0
InChI
InChI=1S/C6H6F3N3/c7-6(8,9)4-2-1-3-11-5(4)12-10/h1-3H,10H2,(H,11,12)
InChIKey
TWPMJXZSKBAITM-UHFFFAOYSA-N
Canonic Smiles
NNc1ncccc1C(F)(F)F
Isomeric Smiles
c1(c(nccc1)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.267357
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.25967425
LogD (pH = 7.4)
1.3200113
Log P
1.619522
Molar Refractivity
39.895
Polarizability
13.314911
Polar Surface Area
50.94
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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