Molecule

ID:113615

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇N₃OS
Molecular Mass
347.43348
Exact Mass
347.10923318
Charge
0
InChI
InChI=1S/C20H17N3OS/c1-2-24-16-10-8-15(9-11-16)23-12-17(14-6-4-3-5-7-14)18-19(23)21-13-22-20(18)25/h3-13H,2H2,1H3,(H,21,22,25)
InChIKey
FQZZLEWNNKENOE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1cc(c2c1ncnc2S)c1ccccc1
Isomeric Smiles
c12c(c(cn1c1ccc(cc1)OCC)c1ccccc1)c(ncn2)S
Calculated Properties
JChem
Acid pKa
7.974828
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5105853
LogD (pH = 7.4)
4.4129357
Log P
4.5122
Molar Refractivity
113.4263
Polarizability
41.8318
Polar Surface Area
39.94
Rotatable Bonds
4
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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