Molecule

ID:105479

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₃NaO₁₀S₂
Molecular Mass
492.39241
Exact Mass
491.97835485
Charge
0
InChI
InChI=1S/C16H11N3O10S2.Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);
InChIKey
COMHNGNAVSKQSI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na]
Isomeric Smiles
[Na].Oc1c2c(O)c(/N=N/c3ccc(cc3)[N+](=O)[O-])c(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.2118733
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
-1.696121
LogD (pH = 7.4)
-2.0330484
Log P
-1.3398556
Molar Refractivity
109.358696
Polarizability
41.632324
Polar Surface Area
219.74
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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