Molecule

ID:66731

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₆
Molecular Mass
204.17728
Exact Mass
204.0633881
Charge
0
InChI
InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
InChIKey
ZGSCRDSBTNQPMS-UJURSFKZSA-N
Canonic Smiles
CCOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O
Isomeric Smiles
O1C(=O)C(=C([C@H]1[C@H](CO)O)OCC)O
Calculated Properties
JChem
Acid pKa
8.186927
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4448154
LogD (pH = 7.4)
-1.5096065
Log P
-1.4439235
Molar Refractivity
46.5319
Polarizability
18.036913
Polar Surface Area
96.22
Rotatable Bonds
4
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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