Molecule

ID:74197

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄S
Molecular Mass
242.2996
Exact Mass
242.06261734
Charge
0
InChI
InChI=1S/C12H10N4S/c1-16-11(14-15-12(16)17)9-4-5-10-8(7-9)3-2-6-13-10/h2-7H,1H3,(H,15,17)
InChIKey
IFCXDXLPFAHKJP-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nnc1c1ccc2c(c1)cccn2
Isomeric Smiles
n1c(n(C)c(n1)c1cc2cccnc2cc1)S
Calculated Properties
JChem
Acid pKa
7.9744954
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0543838
LogD (pH = 7.4)
1.9793301
Log P
2.0778823
Molar Refractivity
80.6317
Polarizability
28.006203
Polar Surface Area
43.6
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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