Molecule

ID:6779

General Information
Structure
Molecular Formula
C₁₇H₈F₁₂O
Molecular Mass
456.2256584
Exact Mass
456.03835352
Charge
0
InChI
InChI=1S/C17H8F12O/c18-14(19,20)9-1-7(2-10(5-9)15(21,22)23)13(30)8-3-11(16(24,25)26)6-12(4-8)17(27,28)29/h1-6,13,30H
InChIKey
DUCQGUCBWHWEBT-UHFFFAOYSA-N
Canonic Smiles
OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cc(cc(c1)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.425545
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.50153
LogD (pH = 7.4)
6.5015297
Log P
6.50153
Molar Refractivity
81.0515
Polarizability
28.213882
Polar Surface Area
20.23
Rotatable Bonds
6
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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