Molecule

ID:27371

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂O₂S
Molecular Mass
242.33782
Exact Mass
242.10889883
Charge
0
InChI
InChI=1S/C11H18N2O2S/c1-6-7(2)9(4)11(10(5)8(6)3)16(14,15)13-12/h13H,12H2,1-5H3
InChIKey
AFWXWVWVTZYRDF-UHFFFAOYSA-N
Canonic Smiles
NNS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
Isomeric Smiles
S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)NN
Calculated Properties
JChem
Acid pKa
10.716414
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8498673
LogD (pH = 7.4)
2.8513904
Log P
2.8499079
Molar Refractivity
67.906
Polarizability
25.855934
Polar Surface Area
72.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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