Molecule
ID:96007
General Information
Molecular Formula
C₂₆H₂₁F₃O₆
Molecular Mass
486.4365496
Exact Mass
486.12902305
Charge
0
InChI
InChI=1S/C26H21F3O6/c1-32-22-15-9-17(23(33-2)24(22)34-3)8-14-21(30)16-6-12-20(13-7-16)35-25(31)18-4-10-19(11-5-18)26(27,28)29/h4-15H,1-3H3
InChIKey
VNDPHFBVVNTHRN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1OC)OC)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
O(c1ccc(cc1)C(=O)/C=C/c1ccc(c(c1OC)OC)OC)C(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.468409
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
5.9565954
LogD (pH = 7.4)
5.9565954
Log P
5.9565954
Molar Refractivity
124.0432
Polarizability
46.09867
Polar Surface Area
71.06
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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