Molecule

ID:119056

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKey
FYUAOZFEVHSJTO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCC(=O)c1ccc(cc1)OC
Isomeric Smiles
C(=O)(c1ccc(cc1)OC)CCC(=O)OCC
Calculated Properties
JChem
Acid pKa
13.782813
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7007868
LogD (pH = 7.4)
1.7007866
Log P
1.7007868
Molar Refractivity
63.335
Polarizability
24.725622
Polar Surface Area
52.6
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