Molecule

ID:81592

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-3-16-11(15)9-8-12-13(2)10(9)14-6-4-5-7-14/h4-8H,3H2,1-2H3
InChIKey
MYLCLHCKBABUTD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1n1cccc1)C
Isomeric Smiles
n1cc(c(n1C)n1cccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2683514
LogD (pH = 7.4)
1.2684982
Log P
1.2685
Molar Refractivity
80.741
Polarizability
22.494408
Polar Surface Area
49.05
Rotatable Bonds
4
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