Molecule

ID:59973

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-7-5-12(16)18-13-8(2)10(4-3-9(7)13)17-6-11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
UUOBHEVDLOLOHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1C)oc(=O)cc2C
Isomeric Smiles
c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.353931
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21507129
LogD (pH = 7.4)
-1.497619
Log P
1.9164877
Molar Refractivity
63.4196
Polarizability
24.238983
Polar Surface Area
72.83
Rotatable Bonds
3
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