Molecule

ID:98400

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₆O₃
Molecular Mass
276.1325592
Exact Mass
276.02211337
Charge
0
InChI
InChI=1S/C9H6F6O3/c10-8(11,12)17-6-2-1-5(4-16)3-7(6)18-9(13,14)15/h1-3,16H,4H2
InChIKey
FJEHTPHOIYWSTA-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)OC(F)(F)F)OC(F)(F)F
Isomeric Smiles
OCc1cc(c(cc1)OC(F)(F)F)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.870254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.068119
LogD (pH = 7.4)
4.068119
Log P
4.068119
Molar Refractivity
39.0145
Polarizability
17.324814
Polar Surface Area
38.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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