Molecule

ID:68681

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₃O₂
Molecular Mass
224.5643696
Exact Mass
223.98519171
Charge
0
InChI
InChI=1S/C8H4ClF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
DTIJZEUKFYGSEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(cc(cc1)C(F)(F)F)Cl)O
Calculated Properties
JChem
Acid pKa
3.043058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6895438
LogD (pH = 7.4)
-0.3565304
Log P
3.112722
Molar Refractivity
44.0927
Polarizability
16.061075
Polar Surface Area
37.3
Rotatable Bonds
2
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