Molecule

ID:57615

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₄O₃
Molecular Mass
224.1091728
Exact Mass
224.00965687
Charge
0
InChI
InChI=1S/C8H4F4O3/c9-3-1-4(10)7(12)8(6(3)11)15-2-5(13)14/h1H,2H2,(H,13,14)
InChIKey
NXTODGOOFUJCNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(F)c(F)cc(c1F)F
Isomeric Smiles
c1(cc(c(c(c1F)OCC(=O)O)F)F)F
Calculated Properties
JChem
Acid pKa
2.1128407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2872932
LogD (pH = 7.4)
-1.6575824
Log P
1.8643656
Molar Refractivity
39.4714
Polarizability
14.73325
Polar Surface Area
46.53
Rotatable Bonds
3
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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