Molecule

ID:42136

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)10-9(11(13)14)5-6-15-10/h3-6H,1-2H3,(H,13,14)
InChIKey
CZQNWEPGEWPUHA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccsc1n1c(C)ccc1C
Isomeric Smiles
c1(c(C(=O)O)ccs1)n1c(ccc1C)C
Calculated Properties
JChem
Acid pKa
3.514206
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.28098422
LogD (pH = 7.4)
-1.7698636
Log P
1.7006
Molar Refractivity
69.6317
Polarizability
22.19559
Polar Surface Area
42.23
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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