Molecule

ID:45126

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H14O3/c1-4-8(9)5-10-7(2,3)11-6-8/h4,9H,1,5-6H2,2-3H3
InChIKey
GQXRFZKRWQOCST-UHFFFAOYSA-N
Canonic Smiles
C=CC1(O)COC(OC1)(C)C
Isomeric Smiles
C1(OCC(C=C)(CO1)O)(C)C
Calculated Properties
JChem
Acid pKa
12.886247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5184291
LogD (pH = 7.4)
0.5184277
Log P
0.5184291
Molar Refractivity
41.7754
Polarizability
16.519615
Polar Surface Area
38.69
Rotatable Bonds
1
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
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References
Bioactivity
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