Molecule

ID:111253

General Information
Structure
MolImage
Molecular Formula
C₉H₇NaO₂
Molecular Mass
170.14045
Exact Mass
170.03437375
Charge
0
InChI
InChI=1S/C9H8O2.Na/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);/q;+1/p-1
InChIKey
DXIHILNWDOYYCH-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)/C=C/c1ccccc1.[Na+]
Isomeric Smiles
[Na+].[O-]C(=O)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
4.509232
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1043326
LogD (pH = 7.4)
-0.6654147
Log P
2.1360862
Molar Refractivity
53.897
Polarizability
16.08235
Polar Surface Area
40.13
Rotatable Bonds
2
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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