Molecule

ID:107883

General Information
Structure
MolImage
Molecular Formula
C₈H₇NaO₄
Molecular Mass
190.12855
Exact Mass
190.02420299
Charge
0
InChI
InChI=1S/C8H8O4.Na/c1-12-5-2-3-7(9)6(4-5)8(10)11;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
InChIKey
XBYKLNAHPCSCOD-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(c(c1)C(=O)[O-])O.[Na+]
Isomeric Smiles
[Na+].COc1ccc(O)c(c1)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.5224879
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.050973
LogD (pH = 7.4)
-1.6908188
Log P
1.8195921
Molar Refractivity
52.5954
Polarizability
15.760385
Polar Surface Area
69.59
Rotatable Bonds
2
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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