Molecule

ID:73385

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₅
Molecular Mass
196.15682
Exact Mass
196.03717336
Charge
0
InChI
InChI=1S/C9H8O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChIKey
LVRDBRKWPFVTRN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)CC(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.942484
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1502515
LogD (pH = 7.4)
1.0424
Log P
1.1518155
Molar Refractivity
45.3109
Polarizability
17.463945
Polar Surface Area
73.58
Rotatable Bonds
5
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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