Molecule

ID:51007

General Information
Structure
Molecular Formula
C₈H₃BrClN₃
Molecular Mass
256.48652
Exact Mass
254.91988679
Charge
0
InChI
InChI=1S/C8H3BrClN3/c9-7-3-12-8-6(10)1-5(2-11)4-13(7)8/h1,3-4H
InChIKey
MIXLGWIPOADQEM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)c2n(c1)c(Br)cn2
Isomeric Smiles
n12c(ncc1Br)c(cc(c2)C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6604323
LogD (pH = 7.4)
1.6884272
Log P
1.6887984
Molar Refractivity
53.8676
Polarizability
20.055464
Polar Surface Area
41.09
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