Molecule

ID:111954

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₃
Molecular Mass
184.23224
Exact Mass
184.10994437
Charge
0
InChI
InChI=1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3
InChIKey
FFVHHWOJYFCNJP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCC(CC1=O)C
Isomeric Smiles
CCOC(=O)C1CCC(C)CC1=O
Calculated Properties
JChem
Acid pKa
8.148942
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2449617
LogD (pH = 7.4)
2.1753016
Log P
2.0125942
Molar Refractivity
48.6054
Polarizability
19.279125
Polar Surface Area
43.37
Rotatable Bonds
3
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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