Molecule

ID:17722

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₃
Molecular Mass
128.12592
Exact Mass
128.04734412
Charge
0
InChI
InChI=1S/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)
InChIKey
SSMODACYDJLXEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C#CC(O)(C)C
Isomeric Smiles
C(C#CC(=O)O)(C)(C)O
Calculated Properties
JChem
Acid pKa
2.7929509
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.212228
LogD (pH = 7.4)
-3.0598128
Log P
0.43478036
Molar Refractivity
32.1165
Polarizability
11.901304
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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