Molecule

ID:21668

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-2-7-17-12(16)9-3-5-10(6-4-9)18-8-11(15)14-13/h3-6H,2,7-8,13H2,1H3,(H,14,15)
InChIKey
LOEFKEWWKKUCQY-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1ccc(cc1)OCC(=O)NN
Isomeric Smiles
C(=O)(NN)COc1ccc(C(=O)OCCC)cc1
Calculated Properties
JChem
Acid pKa
11.424542
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0715276
LogD (pH = 7.4)
1.0728917
Log P
1.0729469
Molar Refractivity
66.21
Polarizability
25.468328
Polar Surface Area
90.65
Rotatable Bonds
7
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