Molecule

ID:69939

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChIKey
DCZFGQYXRKMVFG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(=O)CC1
Isomeric Smiles
C1(=O)CCC(=O)CC1
Calculated Properties
JChem
LogD (pH = 7.4)
0.31
LogD (pH = 5.5)
0.31
Log P
0.31
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
18.94
Polar Surface Area
34.14
Polarizability
11.30
Molar Refractivity
28.89
LOG S
0.31
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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