Molecule

ID:43890

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₃S
Molecular Mass
240.27888
Exact Mass
240.05686325
Charge
0
InChI
InChI=1S/C10H12N2O3S/c1-7(13)12-5-4-8-6-9(16(11,14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3,(H2,11,14,15)
InChIKey
CIIBOYDDEVWHOY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cc2c(N(C(=O)C)CC2)cc1)N
Calculated Properties
JChem
Acid pKa
10.2261505
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2790657
LogD (pH = 7.4)
-0.27963218
Log P
-0.2790585
Molar Refractivity
59.5044
Polarizability
23.491373
Polar Surface Area
80.47
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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