Molecule

ID:37160

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₂
Molecular Mass
98.09994
Exact Mass
98.03677943
Charge
0
InChI
InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2
InChIKey
GGWUYXFIBJPQCE-UHFFFAOYSA-N
Canonic Smiles
OC1=CC(=O)CC1
Isomeric Smiles
C1=C(CCC1=O)O
Calculated Properties
JChem
Acid pKa
8.75483
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21445335
LogD (pH = 7.4)
0.19592741
Log P
0.21469472
Molar Refractivity
26.786
Polarizability
9.687176
Polar Surface Area
37.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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