Molecule

ID:96115

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆F₁₃NO₂
Molecular Mass
573.3471816
Exact Mass
573.09734562
Charge
0
InChI
InChI=1S/C22H16F13NO2/c1-11(2)38-13-7-5-6-12(10-13)36-16(37)14-8-3-4-9-15(14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11H,1-2H3,(H,36,37)
InChIKey
YQPVKPPTNJXUCU-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
Isomeric Smiles
N(c1cccc(c1)OC(C)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
11.318495
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
8.061904
LogD (pH = 7.4)
8.061854
Log P
8.061904
Molar Refractivity
106.5358
Polarizability
38.377254
Polar Surface Area
38.33
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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