Molecule

ID:71412

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₃
Molecular Mass
170.20566
Exact Mass
170.09429431
Charge
0
InChI
InChI=1S/C9H14O3/c1-3-12-8(11)9(7(2)10)5-4-6-9/h3-6H2,1-2H3
InChIKey
RMXJKLCXYPHSMA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CCC1)C(=O)C
Isomeric Smiles
CC(=O)C1(C(=O)OCC)CCC1
Calculated Properties
JChem
Acid pKa
18.357063
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5810536
LogD (pH = 7.4)
1.5810536
Log P
1.5810536
Molar Refractivity
43.9309
Polarizability
17.447
Polar Surface Area
43.37
Rotatable Bonds
4
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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