Molecule

ID:129265

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₁₁
Molecular Mass
448.3769
Exact Mass
448.10056146
Charge
0
InChI
InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3
InChIKey
CIAXXTSXVCLEJK-UHFFFAOYSA-N
Canonic Smiles
OC1C(OC(C(C1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O
Isomeric Smiles
CC1C(C(C(C(O1)Oc1c(c2c(c(c1)O)c(=O)c(c(o2)c1ccc(cc1)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
8.060868
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
0.9339543
LogD (pH = 7.4)
0.8470548
Log P
0.9351413
Molar Refractivity
107.4629
Polarizability
41.504192
Polar Surface Area
186.37
Rotatable Bonds
3
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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