Molecule

ID:14335

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S
Molecular Mass
223.29142
Exact Mass
223.06669966
Charge
0
InChI
InChI=1S/C11H13NO2S/c1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKey
QZTWUCKRQBPLEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1ccccc1C
Isomeric Smiles
c1(C2NC(CS2)C(=O)O)c(cccc1)C
Calculated Properties
JChem
Acid pKa
3.0502136
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.007284702
LogD (pH = 7.4)
-0.49567512
Log P
0.014026137
Molar Refractivity
60.3126
Polarizability
23.832855
Polar Surface Area
49.33
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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