Molecule

ID:22129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₂S
Molecular Mass
269.36316
Exact Mass
269.11979786
Charge
0
InChI
InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)10-3-4-12(11(13)9-10)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
InChIKey
PBZZYGNLAYOKNJ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(c(c1)N)S(=O)(=O)C
Isomeric Smiles
c1(ccc(cc1N)N1CCN(CC1)C)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
17.803495
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9213531
LogD (pH = 7.4)
-0.09323025
Log P
-0.060208157
Molar Refractivity
75.2407
Polarizability
28.601086
Polar Surface Area
66.64
Rotatable Bonds
2
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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