Molecule

ID:60038

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄S
Molecular Mass
228.27302
Exact Mass
228.04696728
Charge
0
InChI
InChI=1S/C11H8N4S/c16-10-7-6-9-12-13-11(15(9)14-10)8-4-2-1-3-5-8/h1-7H,(H,14,16)
InChIKey
ZFSRIRQNMXGKGG-UHFFFAOYSA-N
Canonic Smiles
Sc1ccc2n(n1)c(nn2)c1ccccc1
Isomeric Smiles
n12c(nnc1ccc(n2)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.665067
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.402075
LogD (pH = 7.4)
2.2252946
Log P
2.4049559
Molar Refractivity
87.4147
Polarizability
24.840199
Polar Surface Area
43.08
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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