Molecule

ID:72944

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₁₀
Molecular Mass
432.3775
Exact Mass
432.10564684
Charge
0
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21?/m1/s1
InChIKey
ZCOLJUOHXJRHDI-IJFYFLOXSA-N
Canonic Smiles
OC[C@H]1OC(Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H](C(O1)Oc1cc(c2c(c1)occ(c2=O)c1ccc(cc1)O)O)O)O)O)CO
Calculated Properties
JChem
Acid pKa
8.356791
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
0.80820525
LogD (pH = 7.4)
0.7627874
Log P
0.8088043
Molar Refractivity
103.8273
Polarizability
40.83827
Polar Surface Area
166.14
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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