Molecule

ID:26792

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂S
Molecular Mass
228.31124
Exact Mass
228.09324876
Charge
0
InChI
InChI=1S/C10H16N2O2S/c1-8(2)7-12-15(13,14)10-5-3-9(11)4-6-10/h3-6,8,12H,7,11H2,1-2H3
InChIKey
QOKGSVHQDFFSRS-UHFFFAOYSA-N
Canonic Smiles
CC(CNS(=O)(=O)c1ccc(cc1)N)C
Isomeric Smiles
S(=O)(=O)(NCC(C)C)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.937058
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2179748
LogD (pH = 7.4)
1.2182137
Log P
1.2183299
Molar Refractivity
61.5572
Polarizability
24.114407
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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