Molecule

ID:45168

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₆N₃O
Molecular Mass
273.1352192
Exact Mass
273.03368112
Charge
0
InChI
InChI=1S/C8H5F6N3O/c9-7(10,11)2-1-3(8(12,13)14)17-5(15)4(2)6(16)18/h1H,(H2,15,17)(H2,16,18)
InChIKey
UWZWJQLLUWGYIW-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)nc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(c(C(F)(F)F)cc(nc1N)C(F)(F)F)C(=O)N
Calculated Properties
JChem
Acid pKa
12.88036
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1632438
LogD (pH = 7.4)
2.1632931
Log P
2.1632926
Molar Refractivity
49.5688
Polarizability
16.659824
Polar Surface Area
82.0
Rotatable Bonds
3
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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