Molecule

ID:7245

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₂
Molecular Mass
114.1424
Exact Mass
114.06807956
Charge
0
InChI
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
InChIKey
JJYWRQLLQAKNAD-SNAWJCMRSA-N
Canonic Smiles
C/C(=C\CC)/C(=O)O
Isomeric Smiles
OC(=O)/C(=C/CC)/C
Calculated Properties
JChem
Acid pKa
5.0646453
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1889333
LogD (pH = 7.4)
-0.55073124
Log P
1.7597015
Molar Refractivity
31.923
Polarizability
12.059587
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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