Molecule

ID:61376

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₃S
Molecular Mass
240.27888
Exact Mass
240.05686325
Charge
0
InChI
InChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKey
ZSZNPVDVEUJQJS-UHFFFAOYSA-N
Canonic Smiles
CC(n1c2ccccc2nc1S(=O)(=O)O)C
Isomeric Smiles
c1(S(=O)(=O)O)nc2c(n1C(C)C)cccc2
Calculated Properties
JChem
Acid pKa
-4.816198
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.25534585
LogD (pH = 7.4)
-0.25468746
Log P
-0.48308548
Molar Refractivity
59.1284
Polarizability
24.699057
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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