Molecule

ID:78639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄S
Molecular Mass
242.2996
Exact Mass
242.06261734
Charge
0
InChI
InChI=1S/C12H10N4S/c13-16-11-10-9(8-4-2-1-3-5-8)6-17-12(10)15-7-14-11/h1-7H,13H2,(H,14,15,16)
InChIKey
HKYLLTSMUHTLBT-UHFFFAOYSA-N
Canonic Smiles
NNc1ncnc2c1c(cs2)c1ccccc1
Isomeric Smiles
s1c2c(c(ncn2)NN)c(c1)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.285292
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9044154
LogD (pH = 7.4)
2.9261503
Log P
2.9265478
Molar Refractivity
71.1714
Polarizability
27.585197
Polar Surface Area
63.83
Rotatable Bonds
2
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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