Molecule

ID:119850

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₂
Molecular Mass
114.1424
Exact Mass
114.06807956
Charge
0
InChI
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-
InChIKey
NIONDZDPPYHYKY-PLNGDYQASA-N
Canonic Smiles
CCC/C=C\C(=O)O
Isomeric Smiles
C(=O)(/C=C\CCC)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.62
LogD (pH = 5.5)
1.14
Log P
1.81
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.93
Polar Surface Area
37.30
Polarizability
12.62
Molar Refractivity
32.17
LOG S
-1.78
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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