Molecule
ID:124392
General Information
Molecular Formula
C₁₂H₁₀N₄S
Molecular Mass
242.2996
Exact Mass
242.06261734
Charge
0
InChI
InChI=1S/C12H10N4S/c1-17-12-14-11-13-8-7-10(16(11)15-12)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
OEOCUBHJSDDMEO-UHFFFAOYSA-N
Canonic Smiles
CSc1nn2c(n1)nccc2c1ccccc1
Isomeric Smiles
n12c(nc(n1)SC)nccc2c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.086782
LogD (pH = 7.4)
3.0867822
Log P
3.0867822
Molar Refractivity
81.3235
Polarizability
27.394289
Polar Surface Area
43.08
Rotatable Bonds
2
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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