Molecule

ID:130413

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃F₄NO₂
Molecular Mass
409.4171328
Exact Mass
409.16649186
Charge
0
InChI
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
InChIKey
GPMXUUPHFNMNDH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1cccc(c1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Calculated Properties
JChem
Acid pKa
13.930203
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4533453
LogD (pH = 7.4)
3.2190871
Log P
3.9349177
Molar Refractivity
103.7608
Polarizability
38.675747
Polar Surface Area
40.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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