Molecule

ID:10987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-8-3-5-11(16-2)9(7-8)10(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
InChIKey
DAVYMGMWMJJLHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)CCC(=O)O)C
Isomeric Smiles
c1(ccc(c(c1)C(=O)CCC(=O)O)OC)C
Calculated Properties
JChem
Acid pKa
4.0195923
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2208256
LogD (pH = 7.4)
-1.4362183
Log P
1.7115062
Molar Refractivity
58.8585
Polarizability
22.572247
Polar Surface Area
63.6
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