Molecule

ID:7630

General Information
Structure
Molecular Formula
C₉H₅F₄NO
Molecular Mass
219.1357128
Exact Mass
219.03072667
Charge
0
InChI
InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
InChIKey
KPUXDDKZMLVAEI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1F)OCC(F)(F)F
Isomeric Smiles
c1ccc(c(c1F)C#N)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857565
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.769469
LogD (pH = 7.4)
2.769469
Log P
2.769469
Molar Refractivity
43.9093
Polarizability
15.844976
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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