Molecule

ID:12530

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-7,13H,8H2,(H,14,15)
InChIKey
SHTQXYWTNXSOLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)NCc1cccs1
Isomeric Smiles
c1cc(sc1)CNc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.7269235
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8952098
LogD (pH = 7.4)
0.11851854
Log P
2.7409613
Molar Refractivity
65.0105
Polarizability
23.890324
Polar Surface Area
49.33
Rotatable Bonds
4
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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