Molecule

ID:103712

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀O₁₃
Molecular Mass
492.3864
Exact Mass
492.0903907
Charge
0
InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)
InChIKey
DGQLVPJVXFOQEV-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C(C1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
Isomeric Smiles
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
Calculated Properties
JChem
Acid pKa
2.2163415
H Acceptors
13
H Donor
9
LogD (pH = 5.5)
-2.0285447
LogD (pH = 7.4)
-2.8462205
Log P
1.0681282
Molar Refractivity
114.4903
Polarizability
43.73635
Polar Surface Area
242.51
Rotatable Bonds
3
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