Molecule

ID:24984

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄S
Molecular Mass
216.26232
Exact Mass
216.04696728
Charge
0
InChI
InChI=1S/C10H8N4S/c11-10-14-8(5-15-10)9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H2,11,14)(H,12,13)
InChIKey
QNFRWSFKMIBEFK-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(c2nc(sc2)N)nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
10.2582445
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1672368
LogD (pH = 7.4)
2.1834953
Log P
2.1842413
Molar Refractivity
69.0802
Polarizability
23.831438
Polar Surface Area
67.59
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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