Molecule

ID:119760

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-6-3-9(14)12-7(2)8(5-11(15)16)13(17)18-10(12)4-6/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKey
RHUMIIZFEHDIKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
Isomeric Smiles
c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.7090101
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.019546533
LogD (pH = 7.4)
-1.673335
Log P
1.8124877
Molar Refractivity
63.4762
Polarizability
24.170975
Polar Surface Area
83.83
Rotatable Bonds
2
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