Molecule

ID:64606

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-3-16-10(15)7-4-13-8(6(7)2)9(14)11-5-12-13/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKey
XCUHVGKOOKXZNK-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cn2c1c(=O)[nH]cn2)C(=O)OCC
Isomeric Smiles
n1c[nH]c(=O)c2n1cc(c2C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.718682
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42174017
LogD (pH = 7.4)
0.41992208
Log P
0.4217644
Molar Refractivity
58.531
Polarizability
20.837591
Polar Surface Area
72.69
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