Molecule

ID:136558

General Information
Structure
Molecular Formula
C₂₁H₂₂O₉
Molecular Mass
418.39398
Exact Mass
418.12638228
Charge
0
InChI
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
InChIKey
AFHJQYHRLPMKHU-CGISPIQUSA-N
Canonic Smiles
OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1
Isomeric Smiles
c1ccc(c2c1C(c1cc(cc(c1C2=O)O)CO)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Calculated Properties
JChem
Acid pKa
9.505504
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
0.41494715
LogD (pH = 7.4)
0.4116161
Log P
0.41498974
Molar Refractivity
103.7931
Polarizability
40.33817
Polar Surface Area
167.91
Rotatable Bonds
3
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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