Molecule

ID:45169

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂S
Molecular Mass
259.32352
Exact Mass
259.06669966
Charge
0
InChI
InChI=1S/C14H13NO2S/c15-14-12(10-6-7-17-8-11(10)18-14)13(16)9-4-2-1-3-5-9/h1-5H,6-8,15H2
InChIKey
NIXAWZKBPCFXIK-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(c1C(=O)c1ccccc1)CCOC2
Isomeric Smiles
c1(c(sc2c1CCOC2)N)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.8913
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2482154
LogD (pH = 7.4)
3.2482154
Log P
3.2482154
Molar Refractivity
72.2604
Polarizability
27.180923
Polar Surface Area
52.32
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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