Molecule

ID:117306

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁N₃O₂S
Molecular Mass
259.36834
Exact Mass
259.13544793
Charge
0
InChI
InChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17)
InChIKey
PZMRLAGHAAUVBF-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CC(=S)N)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(CC(=S)N)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.022307
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0495211
LogD (pH = 7.4)
0.33982038
Log P
0.49834445
Molar Refractivity
71.6363
Polarizability
28.261442
Polar Surface Area
58.8
Rotatable Bonds
4
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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