Molecule

ID:109286

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₄S
Molecular Mass
308.31308
Exact Mass
308.05792588
Charge
0
InChI
InChI=1S/C12H11N4.H2O4S/c13-10-6-8-12(9-7-10)16(15-14)11-4-2-1-3-5-11;1-5(2,3)4/h1-9H,13H2;(H2,1,2,3,4)/q+1;/p-1
InChIKey
ZDFXNAAINYYPJZ-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)O.N#[N+]N(c1ccccc1)c1ccc(cc1)N
Isomeric Smiles
OS(=O)(=O)[O-].Nc1ccc(cc1)N([N+]#N)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.510371
LogD (pH = 7.4)
2.5106225
Log P
2.5106258
Molar Refractivity
94.9937
Polarizability
23.554495
Polar Surface Area
57.41
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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