Molecule

ID:53056

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₂
Molecular Mass
98.09994
Exact Mass
98.03677943
Charge
0
InChI
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
InChIKey
MLBYLEUJXUBIJJ-UHFFFAOYSA-N
Canonic Smiles
C#CCCC(=O)O
Isomeric Smiles
C(=O)(CCC#C)O
Calculated Properties
JChem
Acid pKa
4.3621902
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6074008
LogD (pH = 7.4)
-2.3576849
Log P
0.5591727
Molar Refractivity
24.9342
Polarizability
9.395901
Polar Surface Area
37.3
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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