Molecule

ID:129039

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄O₁₀
Molecular Mass
438.34056
Exact Mass
438.05869665
Charge
0
InChI
InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3
InChIKey
CCNILPFRYYKQOP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1c2oc3c(c2c(c2c1c1cc(O)c(cc1o2)O)OC(=O)C)cc(c(c3)O)O
Isomeric Smiles
CC(=O)Oc1c2c(c(c3c1c1cc(c(cc1o3)O)O)OC(=O)C)c1cc(c(cc1o2)O)O
Calculated Properties
JChem
Acid pKa
7.7990336
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.3273475
LogD (pH = 7.4)
2.172864
Log P
2.329509
Molar Refractivity
106.584
Polarizability
45.409977
Polar Surface Area
159.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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