Molecule

ID:40845

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈N₂O₂S
Molecular Mass
362.44482
Exact Mass
362.10889883
Charge
0
InChI
InChI=1S/C21H18N2O2S/c1-2-25-21(24)18-17(14-9-5-3-6-10-14)16(13-22)20(26)23-19(18)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3,(H,23,26)
InChIKey
PZWSRGFTFGHOTK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(NC(=S)C(C1c1ccccc1)C#N)c1ccccc1
Isomeric Smiles
C1(=C(NC(=S)C(C1c1ccccc1)C#N)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.147444
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5817955
LogD (pH = 7.4)
3.1549444
Log P
3.5913525
Molar Refractivity
106.0575
Polarizability
40.785915
Polar Surface Area
62.12
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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