Molecule

ID:97098

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O₂
Molecular Mass
271.0312496
Exact Mass
269.95032609
Charge
0
InChI
InChI=1S/C8H6BrF3O2/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3,13H,4H2
InChIKey
CQQFETSXXFSLPO-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(cc(c1)Br)OC(F)(F)F
Isomeric Smiles
OCc1cc(cc(c1)Br)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.801818
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4057603
LogD (pH = 7.4)
3.4057603
Log P
3.4057603
Molar Refractivity
43.567
Polarizability
17.97105
Polar Surface Area
29.46
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