Molecule

ID:115303

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄OS
Molecular Mass
258.299
Exact Mass
258.05753196
Charge
0
InChI
InChI=1S/C12H10N4OS/c1-16-11(17)9-10(18-12(13)14-9)8(15-16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,13,14)
InChIKey
AMHWPSNQNRYHOP-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(=O)n(nc2c1ccccc1)C
Isomeric Smiles
c12c(c(nn(c1=O)C)c1ccccc1)sc(n2)N
Calculated Properties
JChem
Acid pKa
15.880337
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9928205
LogD (pH = 7.4)
1.9928223
Log P
1.9928223
Molar Refractivity
69.8599
Polarizability
25.38835
Polar Surface Area
71.58
Rotatable Bonds
1
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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