Molecule

ID:27434

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂S
Molecular Mass
287.37668
Exact Mass
287.09799979
Charge
0
InChI
InChI=1S/C16H17NO2S/c1-4-14-11(3)20-9-15(14)16(19)17-13-7-5-6-12(8-13)10(2)18/h5-9H,4H2,1-3H3,(H,17,19)
InChIKey
QYWSEXLOXGVHFA-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)scc1C(=O)Nc1cccc(c1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2cc(C(=O)C)ccc2)c(c(sc1)C)CC
Calculated Properties
JChem
Acid pKa
10.473471
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0070667
LogD (pH = 7.4)
4.0067225
Log P
4.007071
Molar Refractivity
83.7986
Polarizability
30.697517
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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