Molecule

ID:13824

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂S
Molecular Mass
274.33816
Exact Mass
274.0775987
Charge
0
InChI
InChI=1S/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)
InChIKey
PGTNEQSEGPLBKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)Sc1nc(C)cc(n1)C
Isomeric Smiles
C(c1ccccc1)(Sc1nc(cc(n1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9434912
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.80384547
LogD (pH = 7.4)
-0.6263662
Log P
2.0571313
Molar Refractivity
75.2003
Polarizability
28.933908
Polar Surface Area
63.08
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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