Molecule

ID:9946

General Information
Structure
MolImage
Molecular Formula
C₅H₈O₂
Molecular Mass
100.11582
Exact Mass
100.0524295
Charge
0
InChI
InChI=1S/C5H8O2/c6-5(7)3-4-1-2-4/h4H,1-3H2,(H,6,7)
InChIKey
KVVDRQDTODKIJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CC1
Isomeric Smiles
C1CC1CC(=O)O
Calculated Properties
JChem
Acid pKa
4.638932
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.17111251
LogD (pH = 7.4)
-1.9484148
Log P
0.745052
Molar Refractivity
24.618
Polarizability
9.765654
Polar Surface Area
37.3
Rotatable Bonds
2
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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