Molecule

ID:125875

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₈
Molecular Mass
332.26168
Exact Mass
332.05321734
Charge
0
InChI
InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3
InChIKey
XWTLYULBWZQAAZ-UHFFFAOYSA-N
Canonic Smiles
COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
COc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
6.433759
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
1.9179674
LogD (pH = 7.4)
0.907651
Log P
1.9655615
Molar Refractivity
83.5943
Polarizability
30.975496
Polar Surface Area
136.68
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
References
Bioactivity
Navigation