Molecule

ID:78743

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-6-3-4-7(9)5-8(6)10-13(2,11)12/h3-5,10H,9H2,1-2H3
InChIKey
GQZVKPMCUDEXBW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NS(=O)(=O)C)N
Isomeric Smiles
S(=O)(=O)(Nc1cc(ccc1C)N)C
Calculated Properties
JChem
Acid pKa
10.351105
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.024994873
LogD (pH = 7.4)
0.029695524
Log P
0.030880434
Molar Refractivity
52.4828
Polarizability
20.401125
Polar Surface Area
72.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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