Molecule

ID:62884

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-2-16-11(15)10-12-9(13-14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14)
InChIKey
VKPREIBEFAUPBD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnc([nH]1)c1ccccc1
Isomeric Smiles
c1([nH]c(nn1)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.6529183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2610999
LogD (pH = 7.4)
0.596636
Log P
1.4569242
Molar Refractivity
70.5817
Polarizability
22.816553
Polar Surface Area
67.87
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