Molecule

ID:32347

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrF₃NO
Molecular Mass
282.0571896
Exact Mass
280.96631051
Charge
0
InChI
InChI=1S/C9H7BrF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey
OSKNAKFZYROIOL-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(NC(=O)CBr)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
13.434726
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8116438
LogD (pH = 7.4)
2.8116434
Log P
2.8116438
Molar Refractivity
54.6314
Polarizability
19.493277
Polar Surface Area
29.1
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