Molecule

ID:43276

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃
Molecular Mass
238.08392
Exact Mass
236.99015927
Charge
0
InChI
InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)9-8(11)5-12-13-9/h1-5H,11H2,(H,12,13)
InChIKey
HCQTVTWAYCKVBL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1n[nH]cc1N
Isomeric Smiles
c1(c(c[nH]n1)N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
18.20373
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2502477
LogD (pH = 7.4)
2.2503312
Log P
2.250332
Molar Refractivity
56.8328
Polarizability
21.928795
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