Molecule

ID:90519

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₂
Molecular Mass
142.19556
Exact Mass
142.09937969
Charge
0
InChI
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
InChIKey
VTSFIPHRNAESED-UHFFFAOYSA-N
Canonic Smiles
CCC=CCC(=O)OCC
Isomeric Smiles
O(C(=O)C/C=C/CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
1.95
LogD (pH = 5.5)
1.95
Log P
1.95
Rotatable Bonds
5
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.08
Polar Surface Area
26.30
Polarizability
16.22
Molar Refractivity
41.71
LOG S
-1.86
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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