Molecule

ID:100747

General Information
Structure
Molecular Formula
C₁₈H₁₂F₆O₂
Molecular Mass
374.2770992
Exact Mass
374.07414894
Charge
0
InChI
InChI=1S/C18H12F6O2/c19-17(20,21)15(25,13-7-3-1-4-8-13)11-12-16(26,18(22,23)24)14-9-5-2-6-10-14/h1-10,25-26H
InChIKey
CAWQSBSWIGDWAY-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)(c1ccccc1)C#CC(C(F)(F)F)(c1ccccc1)O
Isomeric Smiles
FC(C(c1ccccc1)(C#CC(c1ccccc1)(C(F)(F)F)O)O)(F)F
Calculated Properties
JChem
Acid pKa
8.69359
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.5910974
LogD (pH = 7.4)
4.569621
Log P
4.5913754
Molar Refractivity
82.362
Polarizability
29.854927
Polar Surface Area
40.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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