Molecule

ID:129583

General Information
Structure
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)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey
ISQRJFLLIDGZEP-CMWLGVBASA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O=c1c2c(O)cc(O)cc2occ1c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1
Calculated Properties
JChem
Acid pKa
6.608351
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
0.7764564
LogD (pH = 7.4)
-0.033749204
Log P
0.8088043
Molar Refractivity
103.8273
Polarizability
40.838238
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation