Molecule

ID:116130

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂S
Molecular Mass
253.3207
Exact Mass
253.08849774
Charge
0
InChI
InChI=1S/C11H15N3O2S/c1-6(15)14-4-3-7-8(5-14)17-10(12)9(7)11(16)13-2/h3-5,12H2,1-2H3,(H,13,16)
InChIKey
WLLGDHSIQCDRFI-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)NC
Calculated Properties
JChem
Acid pKa
15.243524
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.15569279
LogD (pH = 7.4)
0.15569317
Log P
0.15569317
Molar Refractivity
66.9068
Polarizability
24.572838
Polar Surface Area
75.43
Rotatable Bonds
1
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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