Molecule

ID:67886

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₅
Molecular Mass
196.15682
Exact Mass
196.03717336
Charge
0
InChI
InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
JKZSIEDAEHZAHQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
C(=O)(c1c(C(=O)O)cc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
2.8655438
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7131687
LogD (pH = 7.4)
-4.172604
Log P
1.1307404
Molar Refractivity
47.0336
Polarizability
17.644268
Polar Surface Area
83.83
Rotatable Bonds
3
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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