Molecule

ID:100422

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃N₃O
Molecular Mass
191.1106696
Exact Mass
191.03064642
Charge
0
InChI
InChI=1S/C6H4F3N3O/c7-6(8,9)5-11-2-1-3(12-5)4(10)13/h1-2H,(H2,10,13)
InChIKey
LBNILUATVOCQRF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccnc(n1)C(F)(F)F
Isomeric Smiles
n1c(ccnc1C(F)(F)F)C(=O)N
Calculated Properties
JChem
Acid pKa
13.106018
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.78421754
LogD (pH = 7.4)
0.784217
Log P
0.78421754
Molar Refractivity
37.0633
Polarizability
12.989767
Polar Surface Area
68.87
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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