Molecule

ID:82513

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₂S
Molecular Mass
292.35674
Exact Mass
292.09939677
Charge
0
InChI
InChI=1S/C13H16N4O2S/c1-13(2,3)20(18,19)10-8-16-12(17-11(10)14)9-6-4-5-7-15-9/h4-8H,1-3H3,(H2,14,16,17)
InChIKey
AFJQTXMEFXBCIN-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(ncc1S(=O)(=O)C(C)(C)C)c1ccccn1
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)c1ccccn1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.16484
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5108896
LogD (pH = 7.4)
1.5109222
Log P
1.5109227
Molar Refractivity
88.1786
Polarizability
30.585384
Polar Surface Area
98.83
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
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Molecule Details
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References
Bioactivity
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