Molecule

ID:103237

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃N₂NaO₅S
Molecular Mass
416.38239
Exact Mass
416.04428681
Charge
0
InChI
InChI=1S/C20H14N2O5S.Na/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1
InChIKey
HOWITLLZNKSJOJ-UHFFFAOYSA-M
Canonic Smiles
Oc1cc(c2c(c1/N=N/c1ccc3c(c1O)cccc3)cccc2)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Oc1cc(c2ccccc2c1/N=N/c1ccc2ccccc2c1O)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.4230096
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.5431907
LogD (pH = 7.4)
2.0463521
Log P
2.9075627
Molar Refractivity
106.74
Polarizability
42.26872
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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