Molecule

ID:91116

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₃
Molecular Mass
128.12592
Exact Mass
128.04734412
Charge
0
InChI
InChI=1S/C6H8O3/c7-6(8)5-3-1-2-4-9-5/h2,4-5H,1,3H2,(H,7,8)
InChIKey
OTLWUWJIIXAOEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC=CO1
Isomeric Smiles
O1C=CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.8773718
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.95067865
LogD (pH = 7.4)
-2.5483005
Log P
0.6768342
Molar Refractivity
31.0775
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
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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