Molecule

ID:36136

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈N₂OS
Molecular Mass
334.43472
Exact Mass
334.11398421
Charge
0
InChI
InChI=1S/C20H18N2OS/c21-16-11-13-19(14-12-16)24-15-20(23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15,21H2
InChIKey
FMBIRNKFQOMRCA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)SCC(=O)N(c1ccccc1)c1ccccc1
Isomeric Smiles
N(C(=O)CSc1ccc(N)cc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.314658
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.874709
LogD (pH = 7.4)
3.8952441
Log P
3.8955128
Molar Refractivity
100.9203
Polarizability
38.59316
Polar Surface Area
46.33
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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