Molecule

ID:63148

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c1-10-8-6-4-5(9)2-3-7(6)11-12-8/h2-4H,1H3,(H2,10,11,12)
InChIKey
IXCLPEJUNPPZOJ-UHFFFAOYSA-N
Canonic Smiles
CNc1n[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1nc(NC)c2c1ccc(c2)Br
Calculated Properties
JChem
Acid pKa
15.174691
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1313727
LogD (pH = 7.4)
2.1322844
Log P
2.132296
Molar Refractivity
54.2032
Polarizability
20.343697
Polar Surface Area
40.71
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