Molecule

ID:93103

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₄O₂
Molecular Mass
256.5814128
Exact Mass
255.99141996
Charge
0
InChI
InChI=1S/C9H5ClF4O2/c10-6-2-1-5(9(12,13)14)4(8(6)11)3-7(15)16/h1-2H,3H2,(H,15,16)
InChIKey
HXBHODMXTYGKEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)c(Cl)ccc1C(F)(F)F
Isomeric Smiles
Fc1c(c(ccc1Cl)C(F)(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.885906
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67024505
LogD (pH = 7.4)
-0.25107872
Log P
3.2355893
Molar Refractivity
48.3605
Polarizability
17.792713
Polar Surface Area
37.3
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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