Molecule

ID:107283

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉NaO₁₃
Molecular Mass
514.36823
Exact Mass
514.07233495
Charge
0
InChI
InChI=1S/C22H20O13.Na/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);/q;+1/p-1/t7-,14-,19+,20-,21+;/m1./s1
InChIKey
WTQDFYCCGXPQPN-FJASXRKZSA-M
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-].[Na+]
Isomeric Smiles
[Na+].Cc1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
Calculated Properties
JChem
Acid pKa
2.2163415
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-2.0285447
LogD (pH = 7.4)
-2.8462205
Log P
1.0681282
Molar Refractivity
125.3274
Polarizability
43.6408
Polar Surface Area
245.34
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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