Molecule

ID:6575

General Information
Structure
Molecular Formula
C₁₅H₆F₁₀O₂
Molecular Mass
408.190972
Exact Mass
408.02081163
Charge
0
InChI
InChI=1S/C15H6F10O2/c16-7-1-5(2-8(17)11(7)26)13(14(20,21)22,15(23,24)25)6-3-9(18)12(27)10(19)4-6/h1-4,26-27H
InChIKey
GNEPQVKRIYTVIE-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(F)(F)F)(c1cc(F)c(c(c1)F)O)c1cc(F)c(c(c1)F)O)(F)F
Isomeric Smiles
c1(C(c2cc(c(c(c2)F)O)F)(C(F)(F)F)C(F)(F)F)cc(c(c(c1)F)O)F
Calculated Properties
JChem
Acid pKa
6.7831078
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.32253
LogD (pH = 7.4)
4.391851
Log P
5.3446374
Molar Refractivity
82.0057
Polarizability
25.305271
Polar Surface Area
40.46
Rotatable Bonds
4
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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