Molecule

ID:100510

General Information
Structure
MolImage
Molecular Formula
C₂₀H₉F₃₂IO₅
Molecular Mass
1064.1358324
Exact Mass
1063.89837443
Charge
0
InChI
InChI=1S/C20H9F32IO5/c21-8(22,1-2-53)3(9(23,24)25)54-14(38,39)4(10(26,27)28)55-15(40,41)5(11(29,30)31)56-16(42,43)6(12(32,33)34)57-17(44,45)7(13(35,36)37)58-20(51,52)18(46,47)19(48,49)50/h3-7H,1-2H2
InChIKey
NAISQOHEAUTPSZ-UHFFFAOYSA-N
Canonic Smiles
ICCC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(C(C(F)(F)F)C(CCI)(F)F)C(C(OC(C(OC(C(C(F)(F)F)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F)(F)F)(F)F)C(F)(F)F)(F)F)C(F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.74456
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
13.158605
LogD (pH = 7.4)
13.158605
Log P
13.158605
Molar Refractivity
122.4269
Polarizability
47.21463
Polar Surface Area
46.15
Rotatable Bonds
24
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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