Molecule

ID:3442

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₄
Molecular Mass
146.1412
Exact Mass
146.0579088
Charge
0
InChI
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
InChIKey
PKVVTUWHANFMQC-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)C(=O)O)(C)C
Isomeric Smiles
CC(C)(CO)C(=O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.85
LogD (pH = 5.5)
-1.65
Log P
0.58
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.25
Polar Surface Area
74.60
Polarizability
13.80
Molar Refractivity
33.47
LOG S
-0.25
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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