Molecule

ID:4121

General Information
Structure
MolImage
Molecular Formula
C₄H₆O₃
Molecular Mass
102.08864
Exact Mass
102.03169405
Charge
0
InChI
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey
TYEYBOSBBBHJIV-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)C(=O)O
Isomeric Smiles
CCC(=O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.68
LogD (pH = 5.5)
-1.52
Log P
0.77
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.19
Polar Surface Area
54.37
Polarizability
9.20
Molar Refractivity
22.62
LOG S
-0.27
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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