Molecule

ID:128231

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₈
Molecular Mass
332.26168
Exact Mass
332.05321734
Charge
0
InChI
InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
InChIKey
HKEQVXVLTOSXLQ-UHFFFAOYSA-N
Canonic Smiles
COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
Isomeric Smiles
COc1c(cc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
Calculated Properties
JChem
Acid pKa
6.3808603
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
1.9451797
LogD (pH = 7.4)
0.8632544
Log P
1.9986281
Molar Refractivity
83.3254
Polarizability
30.974863
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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