Molecule

ID:100304

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₄O₂
Molecular Mass
222.1363528
Exact Mass
222.03039231
Charge
0
InChI
InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-4-2-1-3-6(7)5-14/h1-5,8H
InChIKey
XYNDDBJXUBHBOI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1OC(C(F)F)(F)F
Isomeric Smiles
O(c1c(cccc1)C=O)C(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.81154
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8425512
LogD (pH = 7.4)
2.8425512
Log P
2.8425512
Molar Refractivity
44.2307
Polarizability
15.976802
Polar Surface Area
26.3
Rotatable Bonds
4
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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