Molecule

ID:26650

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)9-7-10(16-11(9)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
QKYRXLPXSJZIQM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(sc1N)c1ccccc1
Isomeric Smiles
c1(c(sc(c1)c1ccccc1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.866055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3881662
LogD (pH = 7.4)
3.3881662
Log P
3.3881662
Molar Refractivity
63.9697
Polarizability
25.496733
Polar Surface Area
52.32
Rotatable Bonds
3
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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