Molecule

ID:104656

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃S
Molecular Mass
280.30298
Exact Mass
280.06301126
Charge
0
InChI
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
InChIKey
VLYWMPOKSSWJAL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.05
LogD (pH = 5.5)
0.45
Log P
0.47
Rotatable Bonds
3
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
6.84
Polar Surface Area
107.20
Polarizability
27.43
Molar Refractivity
72.39
LOG S
-2.91
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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