Molecule
ID:100533
General Information
Molecular Formula
C₁₅H₆F₁₂N₂O
Molecular Mass
458.2017784
Exact Mass
458.02885146
Charge
0
InChI
InChI=1S/C15H6F12N2O/c16-11(17,13(21,22)14(23,24)15(25,26)27)8-6-9(12(18,19)20)29(28-8)10(30)7-4-2-1-3-5-7/h1-6H
InChIKey
ACRZCQNTMPTXMK-UHFFFAOYSA-N
Canonic Smiles
O=C(n1nc(cc1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
O=C(n1c(cc(n1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.61489
LogD (pH = 7.4)
5.61489
Log P
5.61489
Molar Refractivity
75.1431
Polarizability
26.763094
Polar Surface Area
34.89
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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