Molecule

ID:100575

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrF₃O₂
Molecular Mass
297.0685296
Exact Mass
295.96597616
Charge
0
InChI
InChI=1S/C10H8BrF3O2/c1-16-9-3-2-6(8(15)5-11)4-7(9)10(12,13)14/h2-4H,5H2,1H3
InChIKey
USQADSVCNKYKRQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(c(c1)C(F)(F)F)OC
Isomeric Smiles
O=C(c1cc(c(cc1)OC)C(F)(F)F)CBr
Calculated Properties
JChem
Acid pKa
15.5557375
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9739096
LogD (pH = 7.4)
2.9739096
Log P
2.9739096
Molar Refractivity
56.6344
Polarizability
20.8647
Polar Surface Area
26.3
Rotatable Bonds
4
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