Molecule

ID:127432

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄O₁₂
Molecular Mass
458.32866
Exact Mass
458.04852589
Charge
0
InChI
InChI=1S/C21H14O12/c22-12-2-6(7-3-13(23)14(24)4-9(7)20(30)31)8(19(28)29)1-10(12)16-11(21(32)33)5-15(25)17(26)18(16)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
GAGOUOWDSKMVKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c(cc1c1cc(O)c(cc1C(=O)O)c1c(cc(c(c1O)O)O)C(=O)O)O
Isomeric Smiles
OC(=O)c1cc(O)c(O)c(O)c1c1cc(C(=O)O)c(cc1O)c1cc(O)c(cc1C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.19364
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-2.9443982
LogD (pH = 7.4)
-7.477581
Log P
2.4190533
Molar Refractivity
109.9844
Polarizability
43.01545
Polar Surface Area
233.28
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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