Molecule

ID:248

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₈Al₈O₅₁S₈
Molecular Mass
1448.681724
Exact Mass
1447.58862356
Charge
0
InChI
InChI=1S/C11H20O35S8.8Al.16H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;16*1H2/q;8*+3;;;;;;;;;;;;;;;;/p-24/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1
InChIKey
MNQYNQBOVCBZIQ-JQOFMKNESA-A
Canonic Smiles
O[Al](OS(=O)(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)COS(=O)(=O)O[Al](O)O)O[C@]1(COS(=O)(=O)O[Al](O)O)O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)O
Isomeric Smiles
O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O
Calculated Properties
JChem
Acid pKa
13.533897
H Acceptors
35
H Donor
16
LogD (pH = 5.5)
-5.6049
LogD (pH = 7.4)
-5.6049004
Log P
-5.6049
Molar Refractivity
175.0943
Polarizability
101.12676
Polar Surface Area
772.17
Rotatable Bonds
36
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.98
LOG S
-3.31
Solubility (Water)
7.14e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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CAS 54182-58-0|Apo-sucralfate|Carafate|Ulcar|[({[(2S,3R,4S,5R,6R)-4,5-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-6-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]-2-{[(2R,3S,4S,5R)-3,4,5-tris({[(dih... | Molfinder