Molecule

ID:31227

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-8-3-5-9(6-4-8)12-10(7-11(16)17)18-13(14-2)15-12/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
OSIWBQDIBIOZCP-UHFFFAOYSA-N
Canonic Smiles
CNc1sc(c(n1)c1ccc(cc1)C)CC(=O)O
Isomeric Smiles
c1(c(nc(s1)NC)c1ccc(cc1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.9091945
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4078894
LogD (pH = 7.4)
0.64399016
Log P
3.1057515
Molar Refractivity
71.8306
Polarizability
27.976309
Polar Surface Area
62.22
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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