Molecule

ID:26468

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10/h4-8H,3,15H2,1-2H3
InChIKey
SXONDAWSQJWZEO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1c1ccccc1)C
Isomeric Smiles
c1(c(sc(c1c1ccccc1)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.506308
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.394129
LogD (pH = 7.4)
4.394129
Log P
4.394129
Molar Refractivity
73.9905
Polarizability
29.098583
Polar Surface Area
52.32
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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