Molecule

ID:96611

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₆F₃NO₄
Molecular Mass
497.5055496
Exact Mass
497.18139298
Charge
0
InChI
InChI=1S/C28H26F3NO4/c1-19(27(34)32-17-15-21(16-18-32)26(33)20-5-3-2-4-6-20)35-23-11-13-25(14-12-23)36-24-9-7-22(8-10-24)28(29,30)31/h2-14,19,21H,15-18H2,1H3
InChIKey
BKHLFOUXKCGIPA-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)N1CCC(CC1)C(=O)c1ccccc1)Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
Isomeric Smiles
N1(C(=O)C(Oc2ccc(cc2)Oc2ccc(cc2)C(F)(F)F)C)CCC(C(=O)c2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
16.273779
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.708217
LogD (pH = 7.4)
5.708217
Log P
5.708217
Molar Refractivity
129.1288
Polarizability
49.019978
Polar Surface Area
55.84
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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