Molecule

ID:111089

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₂NaO₄S
Molecular Mass
350.32431
Exact Mass
350.03372212
Charge
0
InChI
InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,17H,(H,20,21,22);/q;+1/p-1
InChIKey
IGQFKZCLTLAWLO-UHFFFAOYSA-M
Canonic Smiles
O=C1C=Cc2c(/C/1=N\Nc1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+]
Isomeric Smiles
[Na+].[O-]S(=O)(=O)c1ccc(N/N=C\2/C(=O)C=Cc3ccccc23)cc1
Calculated Properties
JChem
Acid pKa
-2.5546541
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1265465
LogD (pH = 7.4)
1.1256719
Log P
2.1045167
Molar Refractivity
87.4035
Polarizability
32.81516
Polar Surface Area
98.66
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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