Molecule
ID:114427
General Information
Molecular Formula
C₁₀H₈N₂S
Molecular Mass
188.24892
Exact Mass
188.04081927
Charge
0
InChI
InChI=1S/C10H8N2S/c13-10-6-9(11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKey
SPLYFJBPBALION-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc(c1)c1ccccc1
Isomeric Smiles
c1c(ncnc1S)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.8100405
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7684257
LogD (pH = 7.4)
2.6340566
Log P
2.7704759
Molar Refractivity
55.8098
Polarizability
22.606588
Polar Surface Area
25.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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