Molecule

ID:66959

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O₂
Molecular Mass
269.0153696
Exact Mass
267.93467603
Charge
0
InChI
InChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
SINIIFNWZPCJGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1Br)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(cc(cc1)C(F)(F)F)Br)O
Calculated Properties
JChem
Acid pKa
3.2242305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0229291
LogD (pH = 7.4)
-0.16365188
Log P
3.2774298
Molar Refractivity
46.9107
Polarizability
17.241238
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