Molecule

ID:26440

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-9(2)19-16(18)14-13(8-20-15(14)17)12-7-10(3)5-6-11(12)4/h5-9H,17H2,1-4H3
InChIKey
UPTKWNNLRCNHDB-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)scc1c1cc(C)ccc1C)C
Isomeric Smiles
c1(c(csc1N)c1c(ccc(c1)C)C)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
17.587057
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1916857
LogD (pH = 7.4)
5.1916857
Log P
5.1916857
Molar Refractivity
83.4354
Polarizability
32.71021
Polar Surface Area
52.32
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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