Molecule

ID:121834

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NaO₅
Molecular Mass
232.16523
Exact Mass
232.03476767
Charge
0
InChI
InChI=1S/C10H10O5.Na/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1
InChIKey
BBHVQBQNEHFBIO-UHFFFAOYSA-M
Canonic Smiles
COc1cc(ccc1OC)C(=O)C(=O)[O-].[Na+]
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)OC)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.353306
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.8217688
LogD (pH = 7.4)
-2.3413415
Log P
1.1751449
Molar Refractivity
62.0192
Polarizability
19.599413
Polar Surface Area
75.66
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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