Molecule

ID:89110

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₅
Molecular Mass
196.15682
Exact Mass
196.03717336
Charge
0
InChI
InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
JLLXSRLEXBECPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1C(=O)O
Isomeric Smiles
OC(=O)c1c(cccc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9324534
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.8665621
LogD (pH = 7.4)
-5.5595965
Log P
0.95114076
Molar Refractivity
45.862
Polarizability
17.670094
Polar Surface Area
83.83
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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