Molecule

ID:30630

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Br₂N₃
Molecular Mass
286.99552
Exact Mass
284.94762143
Charge
0
InChI
InChI=1S/C6H11N3.2BrH/c1-4-6(3-7)5(2)9-8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
InChIKey
IWOSWIYVRCKHAG-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)n[nH]c1C.Br.Br
Isomeric Smiles
c1(c([nH]nc1C)C)CN.Br.Br
Calculated Properties
JChem
Acid pKa
15.051657
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.197184
LogD (pH = 7.4)
-1.9623891
Log P
-0.26587027
Molar Refractivity
37.96
Polarizability
14.021697
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