Molecule

ID:114099

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c14-10(15)7-16-11-12-6-9(13-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)
InChIKey
YIIGEFKVQRDEMU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncc([nH]1)c1ccccc1
Isomeric Smiles
c1([nH]c(cn1)c1ccccc1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8501503
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.43960634
LogD (pH = 7.4)
-1.1560583
Log P
0.9180626
Molar Refractivity
62.4909
Polarizability
25.339607
Polar Surface Area
65.98
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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