Molecule

ID:1209

General Information
Structure
MolImage
Molecular Formula
C₇H₅NaO₃
Molecular Mass
160.10257
Exact Mass
160.0136383
Charge
0
InChI
InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
InChIKey
ABBQHOQBGMUPJH-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1ccccc1O.[Na+]
Isomeric Smiles
c1ccc(c(c1)C(=O)[O-])O.[Na+]
Calculated Properties
JChem
Acid pKa
2.7897391
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6725287
LogD (pH = 7.4)
-1.5175761
Log P
1.9772635
Molar Refractivity
46.1322
Polarizability
13.208861
Polar Surface Area
60.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.36
LOG S
-0.52
Solubility (Water)
4.81e+01 g/l
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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