Molecule

ID:3163

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₆
Molecular Mass
178.14
Exact Mass
178.04773804
Charge
0
InChI
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1
InChIKey
WPAMZTWLKIDIOP-UCORVYFPSA-N
Canonic Smiles
OC[C@@H]([C@H](CC(=O)C(=O)O)O)O
Isomeric Smiles
OC[C@H](O)[C@@H](O)CC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9051235
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.323317
LogD (pH = 7.4)
-5.259867
Log P
-1.7750312
Molar Refractivity
36.3163
Polarizability
14.570128
Polar Surface Area
115.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.87
LOG S
-0.12
Solubility (Water)
1.34e+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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