Molecule

ID:98776

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₆NO
Molecular Mass
273.1749792
Exact Mass
273.05883323
Charge
0
InChI
InChI=1S/C10H9F6NO/c1-5-4-6(2-3-7(5)17)8(18,9(11,12)13)10(14,15)16/h2-4,18H,17H2,1H3
InChIKey
BBKBZCHWYBHANQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O
Isomeric Smiles
Nc1c(cc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
Calculated Properties
JChem
Acid pKa
7.5331607
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7761807
LogD (pH = 7.4)
2.544831
Log P
2.7841198
Molar Refractivity
53.0755
Polarizability
18.550056
Polar Surface Area
46.25
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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