Molecule

ID:130542

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₃NaO₃S
Molecular Mass
251.23807
Exact Mass
251.03405648
Charge
0
InChI
InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1/b10-9+;
InChIKey
IWDQPCIQCXRBQP-RRABGKBLSA-M
Canonic Smiles
CN(c1ccc(cc1)/N=N/S(=O)(=O)[O-])C.[Na+]
Isomeric Smiles
CN(C)c1ccc(cc1)/N=N/S(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-2.0387619
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-0.9763149
LogD (pH = 7.4)
-1.0532887
Log P
0.2760169
Molar Refractivity
57.2016
Polarizability
21.424171
Polar Surface Area
85.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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