Molecule

ID:44023

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrClF₃N
Molecular Mass
298.4869696
Exact Mass
296.91677347
Charge
0
InChI
InChI=1S/C9H4BrClF3N/c10-6-3-15-8-2-5(9(12,13)14)7(11)1-4(6)8/h1-3,15H
InChIKey
WHKBHMBUQBSAGB-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2c(Br)c[nH]c2cc1C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)cc2c(cc1Cl)c(c[nH]2)Br
Calculated Properties
JChem
Acid pKa
14.703869
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.322654
LogD (pH = 7.4)
4.322654
Log P
4.322654
Molar Refractivity
55.5458
Polarizability
21.595495
Polar Surface Area
15.79
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