Molecule

ID:73556

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₂S₂
Molecular Mass
359.50554
Exact Mass
359.10137092
Charge
0
InChI
InChI=1S/C19H21NO2S2/c1-14-10-12-15(13-11-14)24(21,22)18(20-5)16-8-6-7-9-17(16)23-19(2,3)4/h6-13,18H,1-4H3
InChIKey
VQVZNHJPGJZCGI-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1SC(C)(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1ccccc1SC(C)(C)C)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
11.238921
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8459086
LogD (pH = 7.4)
2.8458464
Log P
2.8459094
Molar Refractivity
110.5521
Polarizability
40.238766
Polar Surface Area
38.5
Rotatable Bonds
5
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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