Molecule

ID:21928

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂S
Molecular Mass
228.31124
Exact Mass
228.09324876
Charge
0
InChI
InChI=1S/C10H16N2O2S/c1-3-8(2)12-15(13,14)10-6-4-9(11)5-7-10/h4-8,12H,3,11H2,1-2H3
InChIKey
MHZQWYQBRRHREA-UHFFFAOYSA-N
Canonic Smiles
CCC(NS(=O)(=O)c1ccc(cc1)N)C
Isomeric Smiles
S(=O)(=O)(NC(CC)C)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.928472
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2695795
LogD (pH = 7.4)
1.2698137
Log P
1.269932
Molar Refractivity
61.5044
Polarizability
24.114384
Polar Surface Area
72.19
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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