Molecule
ID:94708
General Information
Molecular Formula
C₂₁H₁₄F₆O₂
Molecular Mass
412.3250792
Exact Mass
412.08979901
Charge
0
InChI
InChI=1S/C21H14F6O2/c22-20(23,24)16-3-1-13(2-4-16)19(21(25,26)27,14-5-9-17(28)10-6-14)15-7-11-18(29)12-8-15/h1-12,28-29H
InChIKey
FAJNBUWLSYLTGH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(C(c1ccc(cc1)O)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)O)(F)F
Calculated Properties
JChem
Acid pKa
9.448284
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.421006
LogD (pH = 7.4)
6.417201
Log P
6.421055
Molar Refractivity
96.66
Polarizability
34.724007
Polar Surface Area
40.46
Rotatable Bonds
5
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
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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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