Molecule
ID:81683
General Information
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)14-9-13(17)15(20-14)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3
InChIKey
CYBUSLWBHVFSJH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(cc1N)c1ccc(cc1)CC(C)C
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)CC(C)C)N)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0441875
LogD (pH = 7.4)
5.0441875
Log P
5.0441875
Molar Refractivity
83.3857
Polarizability
32.783638
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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