Molecule

ID:26422

General Information
Structure
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-4-7-19-16(18)14-13(9-20-15(14)17)12-8-10(2)5-6-11(12)3/h5-6,8-9H,4,7,17H2,1-3H3
InChIKey
TXFVYBONIZNMOT-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1cc(C)ccc1C
Isomeric Smiles
c1(c(c(sc1)N)C(=O)OCCC)c1c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
17.593592
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.297633
LogD (pH = 7.4)
5.297633
Log P
5.297633
Molar Refractivity
83.5406
Polarizability
32.710197
Polar Surface Area
52.32
Rotatable Bonds
5
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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