Molecule

ID:43046

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃
Molecular Mass
238.08392
Exact Mass
236.99015927
Charge
0
InChI
InChI=1S/C9H8BrN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
InChIKey
NQFSHBKZGKSELV-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1n[nH]c(c1)N
Isomeric Smiles
c1c(n[nH]c1N)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
15.168391
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3708684
LogD (pH = 7.4)
2.3788378
Log P
2.3789406
Molar Refractivity
57.3958
Polarizability
21.91328
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