Molecule

ID:129996

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₁₁
Molecular Mass
448.3769
Exact Mass
448.10056146
Charge
0
InChI
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2
InChIKey
JPUKWEQWGBDDQB-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C(C1O)O)O
Isomeric Smiles
c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Calculated Properties
JChem
Acid pKa
6.4338903
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
0.11121581
LogD (pH = 7.4)
-0.8580445
Log P
0.15873003
Molar Refractivity
107.2946
Polarizability
41.517902
Polar Surface Area
186.37
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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