Molecule

ID:4319

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀O₇
Molecular Mass
276.283
Exact Mass
276.12090298
Charge
0
InChI
InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKey
CWLWBMWELZSMPG-IWSPIJDZSA-N
Canonic Smiles
C[C@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O)C)C)O
Isomeric Smiles
C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.04
LogD (pH = 5.5)
-1.43
Log P
0.17
Rotatable Bonds
10
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.91
Polar Surface Area
110.13
Polarizability
27.36
Molar Refractivity
63.41
LOG S
-0.75
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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