Molecule

ID:104923

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₄
Molecular Mass
144.12532
Exact Mass
144.04225874
Charge
0
InChI
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)
InChIKey
YHGNXQAFNHCBTK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C/C=C/CC(=O)O
Isomeric Smiles
OC(=O)C/C=C/CC(=O)O
Calculated Properties
JChem
Acid pKa
3.774003
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5824986
LogD (pH = 7.4)
-5.9432063
Log P
0.12873271
Molar Refractivity
33.8556
Polarizability
12.716628
Polar Surface Area
74.6
Rotatable Bonds
4
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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