Molecule

ID:94682

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₀F₁₂N₂O
Molecular Mass
652.4734384
Exact Mass
652.13840191
Charge
0
InChI
InChI=1S/C30H20F12N2O/c31-27(32,33)25(28(34,35)36,17-1-9-21(43)10-2-17)19-5-13-23(14-6-19)45-24-15-7-20(8-16-24)26(29(37,38)39,30(40,41)42)18-3-11-22(44)12-4-18/h1-16H,43-44H2
InChIKey
OCXRHCKTXGBMEW-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(F)(F)F)(c1ccc(cc1)N)c1ccc(cc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)N)(F)F
Isomeric Smiles
O(c1ccc(cc1)C(c1ccc(cc1)N)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C(c1ccc(cc1)N)(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
8.628319
LogD (pH = 7.4)
8.631075
Log P
8.63111
Molar Refractivity
163.9402
Polarizability
50.51173
Polar Surface Area
61.27
Rotatable Bonds
10
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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