Molecule

ID:17679

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-8-3-5-11(16-2)9(7-8)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)
InChIKey
NWKVNRFFFAMEIY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(CCC(=O)O)O)C
Isomeric Smiles
c1(c(ccc(c1)C)OC)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.3061767
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4063064
LogD (pH = 7.4)
-1.3334173
Log P
1.6250705
Molar Refractivity
59.5875
Polarizability
23.126696
Polar Surface Area
66.76
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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