Molecule

ID:67609

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-4-3-9-6-2-1-5(8)10-11(4)6/h1-3H,(H2,8,10)
InChIKey
PBRMNGMQOGOTHS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2n(n1)c(Br)cn2
Isomeric Smiles
Nc1ccc2n(n1)c(cn2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8840706
LogD (pH = 7.4)
0.8875675
Log P
0.88761234
Molar Refractivity
56.1923
Polarizability
16.547832
Polar Surface Area
56.21
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