Molecule

ID:45747

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-7(11(14)15)12-10(13)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKey
RWJPONNMYFWDLB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)NC(C(=O)O)C
Isomeric Smiles
C(=O)(NC(C(=O)O)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.208049
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3331181
LogD (pH = 7.4)
-2.507383
Log P
0.9366385
Molar Refractivity
57.0748
Polarizability
21.782457
Polar Surface Area
75.63
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