Molecule

ID:96535

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₂F₆O₄
Molecular Mass
442.3079992
Exact Mass
442.06397818
Charge
0
InChI
InChI=1S/C21H12F6O4/c22-20(23,24)30-15-5-3-4-13(12-15)17(28)10-8-14-9-11-18(29-14)16-6-1-2-7-19(16)31-21(25,26)27/h1-12H
InChIKey
GPHUZZNZWRVTQO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)OC(F)(F)F)/C=C/c1ccc(o1)c1ccccc1OC(F)(F)F
Isomeric Smiles
o1c(ccc1/C=C/C(=O)c1cccc(c1)OC(F)(F)F)c1c(cccc1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.844492
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.3800216
LogD (pH = 7.4)
7.3800216
Log P
7.3800216
Molar Refractivity
90.4222
Polarizability
36.84357
Polar Surface Area
48.67
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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