Molecule

ID:125705

General Information
Structure
MolImage
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-WEZNYRQKSA-N
Canonic Smiles
OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1
Isomeric Smiles
O=C1c2c(cc(cc2O)CO)[C@@H](c2cccc(O)c12)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
0.37
LogD (pH = 5.5)
0.41
Log P
0.41
Rotatable Bonds
3
H Donor
7
H Acceptors
9
Lipinski's Rule of Five
false
Acid pKa
8.41
Polar Surface Area
167.91
Polarizability
40.16
Molar Refractivity
103.79
LOG S
-2.16
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation