Molecule

ID:62029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-6-7(5-10-11(6)2)8(12)4-9(13)14-3/h5H,4H2,1-3H3
InChIKey
DVAXKFLVUKGGFE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cnn(c1C)C
Isomeric Smiles
c1(c(n(nc1)C)C)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
10.472002
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.19636731
LogD (pH = 7.4)
0.19606884
Log P
0.19643722
Molar Refractivity
61.6271
Polarizability
18.928705
Polar Surface Area
61.19
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