Molecule

ID:19003

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-6-4-7-5-8(14(10,12)13)2-3-9(7)11-6/h2-3,5-6,11H,4H2,1H3,(H2,10,12,13)
InChIKey
APRXVCRNUJELTN-UHFFFAOYSA-N
Canonic Smiles
CC1Nc2c(C1)cc(cc2)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cc2c(NC(C2)C)cc1)N
Calculated Properties
JChem
Acid pKa
10.978167
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.50771576
LogD (pH = 7.4)
0.5084065
Log P
0.5085182
Molar Refractivity
56.1381
Polarizability
21.483145
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
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Molecule Details
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References
Bioactivity
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