Molecule

ID:134434

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₆
Molecular Mass
262.29948
Exact Mass
262.14163842
Charge
0
InChI
InChI=1S/C12H22O6/c1-11(2,3)17-9(15)7(13)8(14)10(16)18-12(4,5)6/h7-8,13-14H,1-6H3/t7-,8-/m0/s1
InChIKey
ITWOKJQQGHCDBL-YUMQZZPRSA-N
Canonic Smiles
O[C@@H]([C@@H](C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)[C@H]([C@@H](C(=O)OC(C)(C)C)O)O
Calculated Properties
JChem
Acid pKa
11.184804
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.57090664
LogD (pH = 7.4)
0.5708363
Log P
0.57090753
Molar Refractivity
63.3628
Polarizability
25.718498
Polar Surface Area
93.06
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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