Molecule

ID:7290

General Information
Structure
Molecular Formula
C₈H₅ClF₂O₂
Molecular Mass
206.5739064
Exact Mass
205.99461352
Charge
0
InChI
InChI=1S/C8H5ClF2O2/c9-8-4(3-7(12)13)5(10)1-2-6(8)11/h1-2H,3H2,(H,12,13)
InChIKey
RLEIKDZPBYTKEM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)ccc(c1Cl)F
Isomeric Smiles
c1cc(c(c(c1F)CC(=O)O)Cl)F
Calculated Properties
JChem
Acid pKa
2.8739803
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.07549053
LogD (pH = 7.4)
-0.9873306
Log P
2.5004427
Molar Refractivity
42.6032
Polarizability
16.100939
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