Molecule

ID:121515

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄S
Molecular Mass
254.3103
Exact Mass
254.06261734
Charge
0
InChI
InChI=1S/C13H10N4S/c18-13-16-15-12(10-5-4-8-14-9-10)17(13)11-6-2-1-3-7-11/h1-9H,(H,16,18)
InChIKey
MXPQWTUKCULYHR-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)c1cccnc1
Isomeric Smiles
n1(c(nnc1S)c1cnccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.8644032
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8085042
LogD (pH = 7.4)
1.6968627
Log P
1.821
Molar Refractivity
94.6504
Polarizability
29.000835
Polar Surface Area
43.6
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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