Molecule

ID:25265

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₄O₃
Molecular Mass
224.1091728
Exact Mass
224.00965687
Charge
0
InChI
InChI=1S/C8H4F4O3/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H,13,14)
InChIKey
MWSDDXXQRTVVDO-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)c(F)c(c(c1F)F)C(=O)O
Isomeric Smiles
c1(c(c(c(c(c1F)F)OC)F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2043169
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0522554
LogD (pH = 7.4)
-1.4762384
Log P
2.043965
Molar Refractivity
40.643
Polarizability
14.71281
Polar Surface Area
46.53
Rotatable Bonds
2
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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