Molecule

ID:100133

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₄NO
Molecular Mass
259.1995728
Exact Mass
259.06202679
Charge
0
InChI
InChI=1S/C12H9F4NO/c1-6-3-7-9(4-8(6)13)17-11(12(14,15)16)5-10(7)18-2/h3-5H,1-2H3
InChIKey
TZARGGASUFGHBL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(nc2c1cc(C)c(c2)F)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1cc(c(c2)C)F)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8929248
LogD (pH = 7.4)
3.8930497
Log P
3.8930514
Molar Refractivity
57.3018
Polarizability
22.03542
Polar Surface Area
22.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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