Molecule

ID:66940

General Information
Structure
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-6-4-3-5-7(8)9/h3-6H,9H2,1-2H3
InChIKey
GUWXWPWKFMLCPW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1S(=O)(=O)N(C)C
Isomeric Smiles
c1(c(cccc1)N)S(=O)(=O)N(C)C
Calculated Properties
JChem
Acid pKa
17.66901
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19766663
LogD (pH = 7.4)
0.1977023
Log P
0.19770277
Molar Refractivity
52.7097
Polarizability
20.44641
Polar Surface Area
63.4
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
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Molecule Details
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References
Bioactivity
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