Molecule

ID:87395

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,4,10H2,(H,11,12)
InChIKey
UMXFIKCLHAXJFN-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c2c1cc(Br)cc2
Isomeric Smiles
Brc1ccc2c(c1)c(n[nH]2)CN
Calculated Properties
JChem
Acid pKa
11.50986
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5190179
LogD (pH = 7.4)
-0.0039355736
Log P
1.2723006
Molar Refractivity
51.6471
Polarizability
20.714355
Polar Surface Area
54.7
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