Molecule

ID:35262

General Information
Structure
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H2,10,11,12)
InChIKey
MGTKKFDPQIXZSL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)S(=O)(=O)N)N
Isomeric Smiles
S(=O)(=O)(c1c(c(cc(c1)C)C)N)N
Calculated Properties
JChem
Acid pKa
10.640574
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7771238
LogD (pH = 7.4)
0.7769715
Log P
0.7771934
Molar Refractivity
52.9987
Polarizability
20.297289
Polar Surface Area
86.18
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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