Molecule

ID:111278

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₂NaO₃
Molecular Mass
216.16913
Exact Mass
216.05108644
Charge
0
InChI
InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1
InChIKey
UNZMYCAEMNVPHX-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccc(cc1)N)NCC(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Nc1ccc(cc1)C(=O)NCC(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.60
LogD (pH = 5.5)
-2.10
Log P
-1.01
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.70
Polar Surface Area
95.25
Polarizability
18.67
Molar Refractivity
61.66
LOG S
-1.69
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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