Molecule
ID:18462
General Information
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c1-9-5-3-10-6(8)2-4(5)7/h2-3H,(H4,7,8,10)
InChIKey
SIRLJNAKSMDDNX-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]c1cnc(cc1N)N
Isomeric Smiles
c1(cc(c(cn1)[N+]#[C-])N)N
Calculated Properties
JChem
Acid pKa
16.413174
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9504566
LogD (pH = 7.4)
-2.5891068
Log P
-2.5815175
Molar Refractivity
47.4968
Polarizability
13.879363
Polar Surface Area
69.29
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...