Molecule

ID:31587

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂S
Molecular Mass
228.31124
Exact Mass
228.09324876
Charge
0
InChI
InChI=1S/C10H16N2O2S/c1-7(2)12-15(13,14)10-6-9(11)5-4-8(10)3/h4-7,12H,11H2,1-3H3
InChIKey
KLFUQQSDHFGBSV-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1cc(N)ccc1C)C
Isomeric Smiles
S(=O)(=O)(c1cc(N)ccc1C)NC(C)C
Calculated Properties
JChem
Acid pKa
10.419539
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2594455
LogD (pH = 7.4)
1.2604461
Log P
1.2608311
Molar Refractivity
62.0216
Polarizability
24.04051
Polar Surface Area
72.19
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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