Molecule

ID:58653

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₄
Molecular Mass
296.70632
Exact Mass
296.05638459
Charge
0
InChI
InChI=1S/C13H13ClN2O4/c1-20-13(19)10(9(17)7-14)11(15)16-12(18)8-5-3-2-4-6-8/h2-6H,7,15H2,1H3,(H,16,18)/b11-10-
InChIKey
LBKIRMJBUIVZMV-KHPPLWFESA-N
Canonic Smiles
ClCC(=O)/C(=C(/NC(=O)c1ccccc1)\N)/C(=O)OC
Isomeric Smiles
C(=O)(/C(=C(/NC(=O)c1ccccc1)\N)/C(=O)OC)CCl
Calculated Properties
JChem
Acid pKa
13.34804
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4517257
LogD (pH = 7.4)
1.4527025
Log P
1.4527154
Molar Refractivity
83.1246
Polarizability
27.886448
Polar Surface Area
98.49
Rotatable Bonds
6
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