Molecule

ID:94903

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂F₃O₂
Molecular Mass
261.0253096
Exact Mass
259.96186942
Charge
0
InChI
InChI=1S/C8H5Cl2F3O2/c9-5-3-4(14)1-2-6(5)15-8(12,13)7(10)11/h1-3,7,14H
InChIKey
PCFFDWWKURUDNH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)Cl)OC(C(Cl)F)(F)F
Isomeric Smiles
O(c1c(cc(cc1)O)Cl)C(C(Cl)F)(F)F
Calculated Properties
JChem
Acid pKa
9.0534
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8638349
LogD (pH = 7.4)
3.8544717
Log P
3.8639555
Molar Refractivity
49.3509
Polarizability
18.777296
Polar Surface Area
29.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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