Molecule

ID:59843

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₅
Molecular Mass
288.29524
Exact Mass
288.09977361
Charge
0
InChI
InChI=1S/C16H16O5/c1-9(2)8-20-11-4-5-12-10(3)13(7-15(17)18)16(19)21-14(12)6-11/h4-6H,1,7-8H2,2-3H3,(H,17,18)
InChIKey
SGOMJVLXOVSUJC-UHFFFAOYSA-N
Canonic Smiles
CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4594176
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.38891733
LogD (pH = 7.4)
-0.9675415
Log P
2.4195714
Molar Refractivity
76.362
Polarizability
29.558258
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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