Molecule

ID:65182

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
InChIKey
FMDQNRHKEYTVBW-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1Cl)cc[nH]2
Isomeric Smiles
c1(cnc2[nH]ccc2c1Cl)Br
Calculated Properties
JChem
Acid pKa
14.256148
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5945404
LogD (pH = 7.4)
2.594594
Log P
2.5945947
Molar Refractivity
47.3678
Polarizability
18.750391
Polar Surface Area
28.68
Rotatable Bonds
0
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