Molecule
ID:96117
General Information
Molecular Formula
C₂₁H₁₄F₁₃NO
Molecular Mass
543.3212016
Exact Mass
543.08678093
Charge
0
InChI
InChI=1S/C21H14F13NO/c1-10-6-5-9-14(11(10)2)35-15(36)12-7-3-4-8-13(12)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h3-9H,1-2H3,(H,35,36)
InChIKey
QLVVVQGOXJGMFX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1cccc(c1C)C
Isomeric Smiles
N(c1cccc(c1C)C)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.1339035
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
8.473036
LogD (pH = 7.4)
8.473028
Log P
8.473036
Molar Refractivity
100.9876
Polarizability
35.71112
Polar Surface Area
29.1
Rotatable Bonds
8
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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