Molecule

ID:28119

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-6-3-8-9(4-7(6)2)13-11(12-8)16-5-10(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
CRJORIIWBSOFIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1[nH]c2c(n1)cc(c(c2)C)C
Isomeric Smiles
c1(nc2c([nH]1)cc(c(c2)C)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9935322
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3577402
LogD (pH = 7.4)
-0.2670189
Log P
1.7580311
Molar Refractivity
63.5153
Polarizability
25.42671
Polar Surface Area
65.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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