Molecule

ID:69877

General Information
Structure
Molecular Formula
C₆H₁₀O₄
Molecular Mass
146.1412
Exact Mass
146.0579088
Charge
0
InChI
InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
InChIKey
GOHPTLYPQCTZSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(C(CC(=O)O)(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.09
LogD (pH = 5.5)
-0.91
Log P
0.70
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.10
Polar Surface Area
74.60
Polarizability
13.68
Molar Refractivity
32.61
LOG S
0.06
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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