Molecule

ID:115966

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S₂
Molecular Mass
293.4044
Exact Mass
293.05442073
Charge
0
InChI
InChI=1S/C14H15NO2S2/c1-9-3-4-10(2)11(5-9)7-18-14-15-12(8-19-14)6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKey
RSPQZZKKFHRYHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)SCc1cc(C)ccc1C
Isomeric Smiles
n1c(scc1CC(=O)O)SCc1c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
3.839267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9478502
LogD (pH = 7.4)
1.3700217
Log P
4.615642
Molar Refractivity
79.1784
Polarizability
30.347317
Polar Surface Area
50.19
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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