Molecule

ID:1427

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₈
Molecular Mass
264.22924
Exact Mass
264.08451747
Charge
0
InChI
InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1
InChIKey
ZDZVLEQWFATHTF-IJWOWSJNSA-N
Canonic Smiles
CO[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O
Isomeric Smiles
CO[C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)[C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9557307
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-3.321131
LogD (pH = 7.4)
-4.2980046
Log P
-0.8183821
Molar Refractivity
54.2022
Polarizability
22.598839
Polar Surface Area
114.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.05
LOG S
0.0
Solubility (Water)
2.64e+02 g/l
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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