Molecule

ID:59869

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₅
Molecular Mass
288.29524
Exact Mass
288.09977361
Charge
0
InChI
InChI=1S/C16H16O5/c1-9(15(17)18)20-10-6-7-12-11-4-2-3-5-13(11)16(19)21-14(12)8-10/h6-9H,2-5H2,1H3,(H,17,18)
InChIKey
ULRQUCQIGHCXBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C
Isomeric Smiles
c1(=O)c2c(c3c(o1)cc(OC(C(=O)O)C)cc3)CCCC2
Calculated Properties
JChem
Acid pKa
3.0992322
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.42144924
LogD (pH = 7.4)
-0.66876477
Log P
2.7927923
Molar Refractivity
74.6292
Polarizability
29.086964
Polar Surface Area
72.83
Rotatable Bonds
3
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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