Molecule
ID:97401
General Information
Molecular Formula
C₁₅H₉F₉N₂O
Molecular Mass
404.2303888
Exact Mass
404.0571169
Charge
0
InChI
InChI=1S/C15H9F9N2O/c1-8(27)26-10(9-5-3-2-4-6-9)7-11(25-26)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-7H,1H3
InChIKey
QFYJYZHJRXKGNX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1c1ccccc1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(C(=O)C)nc(cc1c1ccccc1)C(C(F)(F)C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.001078
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5300922
LogD (pH = 7.4)
4.5300922
Log P
4.5300922
Molar Refractivity
73.6351
Polarizability
27.761492
Polar Surface Area
34.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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