Molecule

ID:43439

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrF₃N₂
Molecular Mass
241.0085696
Exact Mass
239.9509948
Charge
0
InChI
InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12)
InChIKey
QUYZBNHTYCLZLW-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(F)(F)F)N
Isomeric Smiles
c1c(cnc(c1C(F)(F)F)N)Br
Calculated Properties
JChem
Acid pKa
19.53831
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1521118
LogD (pH = 7.4)
2.167506
Log P
2.167706
Molar Refractivity
42.5115
Polarizability
15.117567
Polar Surface Area
38.91
Rotatable Bonds
1
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