Molecule

ID:100519

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅F₆NO
Molecular Mass
293.1646192
Exact Mass
293.02753311
Charge
0
InChI
InChI=1S/C12H5F6NO/c13-11(14,15)9-6-3-1-2-4-8(6)19-5-7(9)10(20)12(16,17)18/h1-5H
InChIKey
UIBCVOGCVOPPSW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1cnc2c(c1C(F)(F)F)cccc2
Isomeric Smiles
n1cc(c(c2c1cccc2)C(F)(F)F)C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.698295
LogD (pH = 7.4)
3.6987197
Log P
3.6987252
Molar Refractivity
57.366
Polarizability
21.373749
Polar Surface Area
29.96
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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