Molecule

ID:26382

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-3-4-5-11-6-8-12(9-7-11)13-10-20-15(17)14(13)16(18)19-2/h6-10H,3-5,17H2,1-2H3
InChIKey
KPCHIZJXCISQBL-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1csc(c1C(=O)OC)N
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)CCCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.607544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.2385874
LogD (pH = 7.4)
5.2385874
Log P
5.2385874
Molar Refractivity
83.0298
Polarizability
32.787315
Polar Surface Area
52.32
Rotatable Bonds
6
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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