Molecule

ID:128741

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₁₁
Molecular Mass
448.3769
Exact Mass
448.10056146
Charge
0
InChI
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
InChIKey
PLAPMLGJVGLZOV-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C(C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
Isomeric Smiles
c1(c2c(c(cc1O)O)c(=O)cc(o2)c1ccc(O)c(c1)O)C1OC(CO)C(C(C1O)O)O
Calculated Properties
JChem
Acid pKa
6.198737
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-0.43280727
LogD (pH = 7.4)
-1.5572325
Log P
-0.35419708
Molar Refractivity
108.0131
Polarizability
41.436474
Polar Surface Area
197.37
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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