Molecule

ID:115751

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-2-17-12(15)5-8-6-13(16)18-11-7-9(14)3-4-10(8)11/h3-4,6-7,14H,2,5H2,1H3
InChIKey
ROOCNULMRLQKSC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1cc(=O)oc2c1ccc(c2)O
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
7.757595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4038397
LogD (pH = 7.4)
1.2493804
Log P
1.4062178
Molar Refractivity
63.5956
Polarizability
24.48444
Polar Surface Area
72.83
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