Molecule

ID:95437

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₆NO
Molecular Mass
221.1004192
Exact Mass
221.02753311
Charge
0
InChI
InChI=1S/C6H5F6NO/c1-2-3(14)13-4(5(7,8)9)6(10,11)12/h2H2,1H3
InChIKey
PCLUXRLBJCEHEX-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N=C(C(F)(F)F)C(F)(F)F
Isomeric Smiles
N(=C(C(F)(F)F)C(F)(F)F)C(=O)CC
Calculated Properties
JChem
Acid pKa
19.132969
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6206393
LogD (pH = 7.4)
2.6206393
Log P
2.6206393
Molar Refractivity
34.2651
Polarizability
12.290211
Polar Surface Area
29.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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