Molecule

ID:62886

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8/h1-2,5,8H,3-4,10H2,(H2,11,12,13)
InChIKey
FVWXUWAWIYLUJG-UHFFFAOYSA-N
Canonic Smiles
NC1Cc2c(C1)cc(cc2)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cc2c(CC(C2)N)cc1)N
Calculated Properties
JChem
Acid pKa
10.540741
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9179735
LogD (pH = 7.4)
-2.2350552
Log P
-0.25313702
Molar Refractivity
54.4241
Polarizability
21.781622
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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