Molecule

ID:58899

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₂S
Molecular Mass
301.3635
Exact Mass
301.08849774
Charge
0
InChI
InChI=1S/C15H15N3O2S/c1-2-20-14(19)11-5-7-12(8-6-11)17-15(21)18-13-4-3-9-16-10-13/h3-10H,2H2,1H3,(H2,17,18,21)
InChIKey
MGAPSJPVRQEINT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NC(=S)Nc1cccnc1
Isomeric Smiles
C(=S)(Nc1ccc(C(=O)OCC)cc1)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
7.9335346
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1180656
LogD (pH = 7.4)
3.0393605
Log P
3.1511374
Molar Refractivity
88.6607
Polarizability
32.824196
Polar Surface Area
63.25
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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