Molecule

ID:110437

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)/t7-,14-,19+,20-,21-/m1/s1
InChIKey
DGQLVPJVXFOQEV-NGOCYOHBSA-N
Canonic Smiles
OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
Isomeric Smiles
Cc1c2C(=O)c3c(C(=O)c2cc(O)c1C(=O)O)c(O)c(O)c([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c3O
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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