Molecule

ID:93255

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₇N₂O
Molecular Mass
292.1535024
Exact Mass
292.04466039
Charge
0
InChI
InChI=1S/C9H7F7N2O/c1-4-3-6(17-18(4)5(2)19)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKey
HXVJDQWWUQGLKB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1C)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(C(=O)C)c(cc(n1)C(C(C(F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
19.102386
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4617844
LogD (pH = 7.4)
2.4617844
Log P
2.4617844
Molar Refractivity
49.1031
Polarizability
17.623087
Polar Surface Area
34.89
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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