Molecule

ID:98587

General Information
Structure
Molecular Formula
C₉H₅F₄NO
Molecular Mass
219.1357128
Exact Mass
219.03072667
Charge
0
InChI
InChI=1S/C9H5F4NO/c10-8-2-1-7(15-9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
InChIKey
HTFVCDAKICJOMB-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(ccc1F)OC(F)(F)F
Isomeric Smiles
N#CCc1c(ccc(c1)OC(F)(F)F)F
Calculated Properties
JChem
Acid pKa
11.807245
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2427564
LogD (pH = 7.4)
3.2427394
Log P
3.2427566
Molar Refractivity
39.6316
Polarizability
15.718187
Polar Surface Area
33.02
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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