Molecule

ID:115281

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₆
Molecular Mass
264.23078
Exact Mass
264.0633881
Charge
0
InChI
InChI=1S/C13H12O6/c1-17-13(16)10(15)7-9(14)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6H,4-5,7H2,1H3
InChIKey
YFHDIUJBCCTRSM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(CC(=O)c1cc2c(OCCO2)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.83333
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.6044999
LogD (pH = 7.4)
1.5889877
Log P
1.6047014
Molar Refractivity
63.8774
Polarizability
24.85563
Polar Surface Area
78.9
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