Molecule

ID:85619

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
InChIKey
KQWWVLVLVYYYDT-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)CC(=O)OCC
Isomeric Smiles
O=C(CC(=O)CCC)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
1.64
LogD (pH = 5.5)
1.65
Log P
1.65
Rotatable Bonds
6
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.67
Polar Surface Area
43.37
Polarizability
17.03
Molar Refractivity
41.28
LOG S
-1.19
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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