Molecule

ID:118503

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉N₃O₂S
Molecular Mass
233.33106
Exact Mass
233.11979786
Charge
0
InChI
InChI=1S/C9H19N3O2S/c10-3-4-11-5-7-12(8-6-11)15(13,14)9-1-2-9/h9H,1-8,10H2
InChIKey
MESYZSKDKPJSHI-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)S(=O)(=O)C1CC1
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)CCN)C1CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-4.2565064
LogD (pH = 7.4)
-3.2071967
Log P
-1.2678187
Molar Refractivity
59.319
Polarizability
24.242476
Polar Surface Area
66.64
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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