Molecule

ID:89309

General Information
Structure
Molecular Formula
C₉H₈O₅
Molecular Mass
196.15682
Exact Mass
196.03717336
Charge
0
InChI
InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
POSMIIJADZKUPL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)C(=O)O)C(=O)O
Isomeric Smiles
O=C(c1cc(cc(c1)OC)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.3124392
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.4162421
LogD (pH = 7.4)
-5.4004
Log P
1.1307404
Molar Refractivity
47.0336
Polarizability
17.641834
Polar Surface Area
83.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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