Molecule

ID:7095

General Information
Structure
Molecular Formula
C₉H₆ClF₃O₂
Molecular Mass
238.5909496
Exact Mass
238.00084177
Charge
0
InChI
InChI=1S/C9H6ClF3O2/c10-6-1-2-7(9(11,12)13)5(3-6)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
GINCGCMLTQDEJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Cl)ccc1C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)CC(=O)O)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
3.3284185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.93703413
LogD (pH = 7.4)
-0.3270377
Log P
3.0928872
Molar Refractivity
48.1441
Polarizability
17.83226
Polar Surface Area
37.3
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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