Molecule

ID:110512

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₂NaO₅S
Molecular Mass
366.32371
Exact Mass
366.02863674
Charge
0
InChI
InChI=1S/C16H12N2O5S.Na/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20;/h1-9,19-20H,(H,21,22,23);/q;+1/p-1
InChIKey
BEQIIZJSZSVJJK-UHFFFAOYSA-M
Canonic Smiles
Oc1ccc(cc1/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Oc1ccc(cc1/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-5.441311
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.5557805
LogD (pH = 7.4)
1.1101719
Log P
1.8504854
Molar Refractivity
90.2898
Polarizability
34.780178
Polar Surface Area
122.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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