Molecule

ID:9499

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₆NO
Molecular Mass
257.1325192
Exact Mass
257.02753311
Charge
0
InChI
InChI=1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
InChIKey
YNOPIKHMZIOWHS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Calculated Properties
JChem
Acid pKa
13.719398
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5795825
LogD (pH = 7.4)
2.5795832
Log P
2.5795832
Molar Refractivity
47.0838
Polarizability
16.177153
Polar Surface Area
43.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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