Molecule

ID:26384

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-4-10(2)11-5-7-12(8-6-11)13-9-20-15(17)14(13)16(18)19-3/h5-10H,4,17H2,1-3H3
InChIKey
YISMYZGHMHYBHU-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1csc(c1C(=O)OC)N)C
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)C(CC)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.60724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.081038
LogD (pH = 7.4)
5.081038
Log P
5.081038
Molar Refractivity
82.9774
Polarizability
32.78662
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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