Molecule

ID:96268

General Information
Structure
MolImage
Molecular Formula
C₈H₂BrF₆NO₂
Molecular Mass
338.0013992
Exact Mass
336.91730963
Charge
0
InChI
InChI=1S/C8H2BrF6NO2/c9-5-1-3(7(10,11)12)4(8(13,14)15)2-6(5)16(17)18/h1-2H
InChIKey
JIJNLAOEXTXBRF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(cc1Br)C(F)(F)F)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)C(F)(F)F)C(F)(F)F)Br)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.43768
LogD (pH = 7.4)
4.43768
Log P
4.43768
Molar Refractivity
51.9487
Polarizability
18.725132
Polar Surface Area
43.14
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