Molecule

ID:55967

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c10-7-2-1-3-9(6-7)14(12,13)11-8-4-5-8/h1-3,6,8,11H,4-5,10H2
InChIKey
MEFGSBDEWJXTLO-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)S(=O)(=O)NC1CC1
Isomeric Smiles
S(=O)(=O)(NC1CC1)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
10.24957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4392829
LogD (pH = 7.4)
0.43904382
Log P
0.43959123
Molar Refractivity
55.0242
Polarizability
21.560806
Polar Surface Area
72.19
Rotatable Bonds
2
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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