Molecule

ID:87109

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-7-10(14)12(16)11(8)15/h6-7,14-16H,2-5H2,1H3
InChIKey
GXMUVYYUELEOSI-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(=O)c1ccc(c(c1O)O)O
Isomeric Smiles
O=C(c1c(c(c(cc1)O)O)O)CCCCC
Calculated Properties
JChem
Acid pKa
7.9849668
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.3030305
LogD (pH = 7.4)
3.2048867
Log P
3.3044393
Molar Refractivity
60.8334
Polarizability
23.268095
Polar Surface Area
77.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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