Molecule

ID:35173

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-3-16-10-6-4-9(5-7-12(13)14)8-11(10)15-2/h4-8H,3H2,1-2H3,(H,13,14)/b7-5+
InChIKey
LJMXXNVTJTYKRH-FNORWQNLSA-N
Canonic Smiles
CCOc1ccc(cc1OC)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/c1cc(c(cc1)OCC)OC)O
Calculated Properties
JChem
Acid pKa
3.7584348
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.43520296
LogD (pH = 7.4)
-1.1034272
Log P
2.1775517
Molar Refractivity
60.7349
Polarizability
23.085722
Polar Surface Area
55.76
Rotatable Bonds
5
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