Molecule

ID:128005

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NaO₄
Molecular Mass
218.18171
Exact Mass
218.05550311
Charge
0
InChI
InChI=1S/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
InChIKey
SKORRGYRKQDXRS-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1)OC(C(=O)[O-])C.[Na+]
Isomeric Smiles
[Na+].[O-]C(=O)C(Oc1ccc(OC)cc1)C
Calculated Properties
JChem
Acid pKa
3.4797971
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.30643812
LogD (pH = 7.4)
-1.6766702
Log P
1.7046509
Molar Refractivity
60.4
Polarizability
19.483809
Polar Surface Area
58.59
Rotatable Bonds
4
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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