Molecule

ID:6052

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₂O₄S
Molecular Mass
370.42222
Exact Mass
370.09872807
Charge
0
InChI
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
InChIKey
TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1
Isomeric Smiles
CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(onc1c1ccccc1)C
Calculated Properties
JChem
Acid pKa
4.2414484
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.71784
LogD (pH = 7.4)
2.5722177
Log P
3.5128286
Molar Refractivity
98.9008
Polarizability
40.849915
Polar Surface Area
89.27
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-4.36
Solubility (Water)
1.62e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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