Molecule

ID:57715

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16)
InChIKey
XBIOFKSFKYRIIX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1n[nH]c(=O)c2c1cccc2
Isomeric Smiles
n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
11.049595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2299616
LogD (pH = 7.4)
1.2298783
Log P
1.2299646
Molar Refractivity
61.8581
Polarizability
23.158115
Polar Surface Area
67.76
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