Molecule

ID:36939

General Information
Structure
Molecular Formula
C₉H₁₃N₃O₄
Molecular Mass
227.21722
Exact Mass
227.09060591
Charge
0
InChI
InChI=1S/C9H13N3O4/c1-4-16-8(13)5-11-7(3)9(12(14)15)6(2)10-11/h4-5H2,1-3H3
InChIKey
XQUYPKGOLQYZRE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
n1c(c(c(n1CC(=O)OCC)C)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.65264416
LogD (pH = 7.4)
0.6527061
Log P
0.65270686
Molar Refractivity
67.6296
Polarizability
20.830732
Polar Surface Area
89.94
Rotatable Bonds
5
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