Molecule

ID:72766

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃S
Molecular Mass
280.30298
Exact Mass
280.06301126
Charge
0
InChI
InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
InChIKey
GPTONYMQFTZPKC-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
c1(ccc(cc1)S(=O)(=O)Nc1ncc(cn1)OC)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.18
LogD (pH = 5.5)
0.22
Log P
0.23
Rotatable Bonds
3
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
7.06
Polar Surface Area
107.20
Polarizability
27.48
Molar Refractivity
70.66
LOG S
-2.50
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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