Molecule

ID:27864

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃OS
Molecular Mass
289.39586
Exact Mass
289.12488324
Charge
0
InChI
InChI=1S/C15H19N3OS/c1-4-9-18-14(16-17-15(18)20)12-5-7-13(8-6-12)19-10-11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,17,20)
InChIKey
FHUUEANBWIPYCU-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)OCC(C)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(OCC(C)C)cc1)CC=C
Calculated Properties
JChem
Acid pKa
7.8296075
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7360868
LogD (pH = 7.4)
3.6068063
Log P
3.7381094
Molar Refractivity
96.0805
Polarizability
32.928394
Polar Surface Area
39.94
Rotatable Bonds
6
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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