Molecule

ID:59560

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈O₅
Molecular Mass
290.31112
Exact Mass
290.11542368
Charge
0
InChI
InChI=1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3
InChIKey
OQZCNKKWUHVSSP-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCC(=O)OCC)c(=O)oc2c1ccc(c2C)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)OCC
Calculated Properties
JChem
Acid pKa
8.221885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.75894
LogD (pH = 7.4)
2.6991801
Log P
2.7597582
Molar Refractivity
77.5949
Polarizability
29.909164
Polar Surface Area
72.83
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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