Molecule

ID:107444

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKey
CQEYYJKEWSMYFG-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)C=C
Isomeric Smiles
CCCCOC(=O)C=C
Calculated Properties
JChem
LogD (pH = 7.4)
2.24
LogD (pH = 5.5)
2.24
Log P
2.24
Rotatable Bonds
5
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.78
Polar Surface Area
26.30
Polarizability
14.57
Molar Refractivity
35.93
LOG S
-1.65
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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