Molecule

ID:57099

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₄O
Molecular Mass
222.28682
Exact Mass
222.14806122
Charge
0
InChI
InChI=1S/C11H18N4O/c1-2-15-7-9(12)10(14-15)11(16)13-8-5-3-4-6-8/h7-8H,2-6,12H2,1H3,(H,13,16)
InChIKey
DUYYUSBQLFBCIF-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)N)C(=O)NC1CCCC1
Isomeric Smiles
n1(cc(c(n1)C(=O)NC1CCCC1)N)CC
Calculated Properties
JChem
Acid pKa
13.901068
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3938558
LogD (pH = 7.4)
1.3938563
Log P
1.3938564
Molar Refractivity
74.4267
Polarizability
23.221464
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