Molecule
ID:93264
General Information
Molecular Formula
C₁₇H₆F₁₆N₂O
Molecular Mass
558.2167912
Exact Mass
558.02246434
Charge
0
InChI
InChI=1S/C17H6F16N2O/c18-11(19,13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33)8-6-9(12(20,21)22)35(34-8)10(36)7-4-2-1-3-5-7/h1-6H
InChIKey
MTOQTIXWJHGJIQ-UHFFFAOYSA-N
Canonic Smiles
O=C(n1nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)n1c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.0161753
LogD (pH = 7.4)
7.0161753
Log P
7.0161753
Molar Refractivity
84.4791
Polarizability
30.450153
Polar Surface Area
34.89
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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