Molecule

ID:52310

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₂S
Molecular Mass
161.22204
Exact Mass
161.0510496
Charge
0
InChI
InChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3
InChIKey
ZRCYCIRRPIYJOU-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)C(C)(C)C
Isomeric Smiles
C(#N)CS(=O)(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.024603
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.20205526
LogD (pH = 7.4)
0.2020451
Log P
0.20205538
Molar Refractivity
38.9045
Polarizability
15.849842
Polar Surface Area
57.93
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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