Molecule

ID:57100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₄O
Molecular Mass
236.3134
Exact Mass
236.16371128
Charge
0
InChI
InChI=1S/C12H20N4O/c1-2-16-8-10(13)11(15-16)12(17)14-9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3,(H,14,17)
InChIKey
CVRNLPKMUKIJEJ-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)N)C(=O)NC1CCCCC1
Isomeric Smiles
n1(cc(c(n1)C(=O)NC1CCCCC1)N)CC
Calculated Properties
JChem
Acid pKa
13.901068
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8384246
LogD (pH = 7.4)
1.8384249
Log P
1.838425
Molar Refractivity
79.0277
Polarizability
25.056143
Polar Surface Area
72.94
Rotatable Bonds
3
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