Molecule

ID:16494

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₅
Molecular Mass
224.20998
Exact Mass
224.06847348
Charge
0
InChI
InChI=1S/C11H12O5/c12-11(13)7-14-5-8-6-15-9-3-1-2-4-10(9)16-8/h1-4,8H,5-7H2,(H,12,13)
InChIKey
NPIWTFRWEJKLSZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCC1COc2c(O1)cccc2
Isomeric Smiles
c12c(OCC(O1)COCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.3336256
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1737454
LogD (pH = 7.4)
-2.4416056
Log P
0.9771532
Molar Refractivity
53.8137
Polarizability
21.454838
Polar Surface Area
64.99
Rotatable Bonds
4
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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