Molecule

ID:108402

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₄NaO₄S
Molecular Mass
380.35359
Exact Mass
380.0555202
Charge
0
InChI
InChI=1S/C16H14N4O4S.Na/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24;/h2-10,15H,1H3,(H,22,23,24);/q;+1/p-1
InChIKey
UDTJJVCMRRCRDB-UHFFFAOYSA-M
Canonic Smiles
O=C1C(/N=N/c2ccccc2)C(=NN1c1ccc(cc1)S(=O)(=O)[O-])C.[Na+]
Isomeric Smiles
[Na+].CC1=NN(C(=O)C1/N=N/c1ccccc1)c1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.5286474
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
0.42192012
LogD (pH = 7.4)
0.42191553
Log P
0.7472645
Molar Refractivity
90.6554
Polarizability
34.707283
Polar Surface Area
114.59
Rotatable Bonds
4
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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