Molecule

ID:57995

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₂
Molecular Mass
98.09994
Exact Mass
98.03677943
Charge
0
InChI
InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3
InChIKey
FMVJYQGSRWVMQV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C#C
Isomeric Smiles
C(#C)C(=O)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
0.92
LogD (pH = 5.5)
0.92
Log P
0.92
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.42
Polar Surface Area
26.30
Polarizability
9.91
Molar Refractivity
25.30
LOG S
-0.93
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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