Molecule

ID:112162

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₃
Molecular Mass
172.22154
Exact Mass
172.10994437
Charge
0
InChI
InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
InChIKey
DMIFFKCVURTPTG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)C(C)C
Isomeric Smiles
CCOC(=O)C(C(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
11.271431
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.009117
LogD (pH = 7.4)
2.0090597
Log P
1.7757843
Molar Refractivity
45.7807
Polarizability
18.163218
Polar Surface Area
43.37
Rotatable Bonds
5
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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