Molecule

ID:40633

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃N₃O
Molecular Mass
219.1638296
Exact Mass
219.06194655
Charge
0
InChI
InChI=1S/C8H8F3N3O/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKey
KALJZHYDUIZASO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=O)(Nc1cc(ccc1)C(F)(F)F)NN
Calculated Properties
JChem
Acid pKa
12.645643
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.4577175
LogD (pH = 7.4)
1.4587677
Log P
1.4587834
Molar Refractivity
50.0555
Polarizability
17.241152
Polar Surface Area
67.15
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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