Molecule

ID:122161

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₄
Molecular Mass
186.20506
Exact Mass
186.08920893
Charge
0
InChI
InChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-5-9(12)13-3/h8H,4-5H2,1-3H3
InChIKey
XFUDNZLAPUHONL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC(C(=O)C)C(=O)C
Isomeric Smiles
C(CCC(=O)OC)(C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
10.962448
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5859082
LogD (pH = 7.4)
0.5857917
Log P
0.58590966
Molar Refractivity
46.301
Polarizability
18.287598
Polar Surface Area
60.44
Rotatable Bonds
6
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
References
Bioactivity
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