Molecule

ID:65017

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₃
Molecular Mass
128.12592
Exact Mass
128.04734412
Charge
0
InChI
InChI=1S/C6H8O3/c7-6(8)5-2-1-3-9-4-5/h2H,1,3-4H2,(H,7,8)
InChIKey
KZYJYFKCCFWQQU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CCCOC1
Isomeric Smiles
C1COCC(=C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3310733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9915623
LogD (pH = 7.4)
-2.7361984
Log P
0.20395525
Molar Refractivity
32.1163
Polarizability
12.086092
Polar Surface Area
46.53
Rotatable Bonds
1
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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