Molecule

ID:53277

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃S
Molecular Mass
253.27764
Exact Mass
253.05211223
Charge
0
InChI
InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-6,12H,1H3,(H2,11,15,16)
InChIKey
PPEKQURPUIEILH-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]n(c(=O)c1)c1cccc(c1)S(=O)(=O)N
Isomeric Smiles
n1([nH]c(cc1=O)C)c1cc(ccc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.246111
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.11782287
LogD (pH = 7.4)
-0.17132369
Log P
-0.11709147
Molar Refractivity
74.2929
Polarizability
24.400633
Polar Surface Area
92.5
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
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Molecule Details
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References
Bioactivity
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