Molecule

ID:7585

General Information
Structure
Molecular Formula
C₉H₆ClF₃O₂
Molecular Mass
238.5909496
Exact Mass
238.00084177
Charge
0
InChI
InChI=1S/C9H6ClF3O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
PDKWZFJSOMUXLE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)CC(=O)O)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.327645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.93629843
LogD (pH = 7.4)
-0.32720998
Log P
3.0928872
Molar Refractivity
48.1441
Polarizability
17.835115
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation