Molecule

ID:70688

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-4-2-1-3-5-9-6(8)10-11(4)5/h1-3H,(H2,8,10)
InChIKey
TVGFHUIJNZRKFW-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(n1)cccc2Br
Isomeric Smiles
c12cccc(n1nc(n2)N)Br
Calculated Properties
JChem
Acid pKa
15.310289
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4828779
LogD (pH = 7.4)
1.4837639
Log P
1.4837753
Molar Refractivity
56.8029
Polarizability
16.545166
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