Molecule

ID:128023

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₈
Molecular Mass
332.26168
Exact Mass
332.05321734
Charge
0
InChI
InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
InChIKey
CFYMYCCYMJIYAB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O
Isomeric Smiles
Oc1c(O)cc(cc1OC)c1oc2c(c(=O)c1O)c(cc(c2)O)O
Calculated Properties
JChem
Acid pKa
6.4415445
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
1.951903
LogD (pH = 7.4)
0.9921175
Log P
1.9986281
Molar Refractivity
83.3254
Polarizability
30.974798
Polar Surface Area
136.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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