Molecule

ID:119159

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₅
Molecular Mass
266.28972
Exact Mass
266.11542368
Charge
0
InChI
InChI=1S/C14H18O5/c1-9(2)8-19-11-5-3-10(4-6-11)12(14(17)18)7-13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
CDYRCTNSYGHPTR-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)C(C(=O)O)CC(=O)O)C
Isomeric Smiles
C(=O)(C(CC(=O)O)c1ccc(OCC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
3.7118967
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.15685286
LogD (pH = 7.4)
-3.049536
Log P
2.3649392
Molar Refractivity
68.4139
Polarizability
26.808956
Polar Surface Area
83.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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