Molecule

ID:100778

General Information
Structure
MolImage
Molecular Formula
C₁₉H₉F₁₇N₂O
Molecular Mass
604.2604144
Exact Mass
604.04434266
Charge
0
InChI
InChI=1S/C19H9F17N2O/c1-8(39)38-10(9-5-3-2-4-6-9)7-11(37-38)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-7H,1H3
InChIKey
FQLGJDPQIDNVKP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1c1ccccc1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(c(cc(n1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
19.001078
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.332663
LogD (pH = 7.4)
7.332663
Log P
7.332663
Molar Refractivity
92.3071
Polarizability
34.93021
Polar Surface Area
34.89
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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