Molecule

ID:71845

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄S
Molecular Mass
282.36346
Exact Mass
282.09391747
Charge
0
InChI
InChI=1S/C15H14N4S/c16-19-14(17-18-15(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,16H2,(H,18,20)
InChIKey
LFBIRDXTRRHJKC-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1C(c1ccccc1)c1ccccc1
Isomeric Smiles
n1(c(nnc1C(c1ccccc1)c1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
7.8232226
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3383353
LogD (pH = 7.4)
2.2074223
Log P
2.340377
Molar Refractivity
86.439
Polarizability
31.407818
Polar Surface Area
56.73
Rotatable Bonds
3
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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