Molecule

ID:115213

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₂S
Molecular Mass
257.30764
Exact Mass
257.0510496
Charge
0
InChI
InChI=1S/C14H11NO2S/c16-14(17)9-15-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)15/h1-8H,9H2,(H,16,17)
InChIKey
QUJVFIOYSMVYGY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1c2ccccc2Sc2c1cccc2
Isomeric Smiles
N1(c2c(Sc3c1cccc3)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8950012
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7198207
LogD (pH = 7.4)
0.11416792
Log P
3.3303347
Molar Refractivity
72.1516
Polarizability
27.55523
Polar Surface Area
40.54
Rotatable Bonds
2
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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