Molecule

ID:28372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O
Molecular Mass
232.28164
Exact Mass
232.13241115
Charge
0
InChI
InChI=1S/C12H16N4O/c13-9-5-6-10(12-11(9)14-17-15-12)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,13H2
InChIKey
JQSXJDAYPWALCR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c2c1non2)N1CCCCCC1
Isomeric Smiles
c12c(non2)c(ccc1N1CCCCCC1)N
Calculated Properties
JChem
Acid pKa
18.590273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8967943
LogD (pH = 7.4)
1.8973145
Log P
1.8973212
Molar Refractivity
68.0068
Polarizability
25.554544
Polar Surface Area
68.18
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