Molecule

ID:4130

General Information
Structure
Molecular Formula
C₆H₈O₆
Molecular Mass
176.12412
Exact Mass
176.03208798
Charge
0
InChI
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
KQTIIICEAUMSDG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CC(CC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-8.42
LogD (pH = 5.5)
-3.58
Log P
-0.73
Rotatable Bonds
5
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.59
Polar Surface Area
111.90
Polarizability
14.81
Molar Refractivity
34.38
LOG S
0.87
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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