Molecule

ID:30241

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₅
Molecular Mass
224.20998
Exact Mass
224.06847348
Charge
0
InChI
InChI=1S/C11H12O5/c12-11(13)3-4-14-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3-6H2,(H,12,13)
InChIKey
NYPSUFSSNJPUNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1ccc2c(c1)OCCO2
Isomeric Smiles
c12cc(ccc1OCCO2)OCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4500022
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.99598336
LogD (pH = 7.4)
-2.3460205
Log P
1.0437031
Molar Refractivity
54.2626
Polarizability
21.43888
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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