Molecule

ID:87188

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₅
Molecular Mass
220.17822
Exact Mass
220.03717336
Charge
0
InChI
InChI=1S/C11H8O5/c1-2-9(12)16-11(15)8-6-4-3-5-7(8)10(13)14/h1,3-6,9,12H,(H,13,14)
InChIKey
WAUGKQWSQAUKPF-UHFFFAOYSA-N
Canonic Smiles
C#CC(OC(=O)c1ccccc1C(=O)O)O
Isomeric Smiles
O=C(c1ccccc1C(=O)OC(C#C)O)O
Calculated Properties
JChem
Acid pKa
3.0735626
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8969255
LogD (pH = 7.4)
-1.9672192
Log P
1.4981648
Molar Refractivity
53.9496
Polarizability
20.389826
Polar Surface Area
83.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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