Molecule

ID:12852

General Information
Structure
MolImage
Molecular Formula
C₉H₅NaO₂
Molecular Mass
168.12457
Exact Mass
168.01872368
Charge
0
InChI
InChI=1S/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1
InChIKey
VXBLAFDQGACQAR-UHFFFAOYSA-M
Canonic Smiles
C#Cc1ccc(cc1)C(=O)[O-].[Na+]
Isomeric Smiles
[Na+].C(=O)(c1ccc(cc1)C#C)[O-]
Calculated Properties
JChem
Acid pKa
4.2319436
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.49316257
LogD (pH = 7.4)
-1.2298051
Log P
1.781664
Molar Refractivity
49.3236
Polarizability
15.14171
Polar Surface Area
40.13
Rotatable Bonds
1
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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