Molecule

ID:103446

General Information
Structure
MolImage
Molecular Formula
C₈H₇NaO₃
Molecular Mass
174.12915
Exact Mass
174.02928837
Charge
0
InChI
InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
InChIKey
WPTJBFNYRRZIDZ-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)COc1ccccc1.[Na+]
Isomeric Smiles
[Na+].[O-]C(=O)COc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6972196
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.5079351
LogD (pH = 7.4)
-2.0130336
Log P
1.2935579
Molar Refractivity
49.4429
Polarizability
15.109429
Polar Surface Area
49.36
Rotatable Bonds
3
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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