Molecule

ID:113700

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄S
Molecular Mass
190.22504
Exact Mass
190.03131721
Charge
0
InChI
InChI=1S/C8H6N4S/c13-8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,11,13)
InChIKey
BJNKXZQNKYMVMM-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2n1c1ccccc1[nH]2
Isomeric Smiles
n12c(nnc1S)[nH]c1c2cccc1
Calculated Properties
JChem
Acid pKa
7.749929
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0605779
LogD (pH = 7.4)
0.90801734
Log P
1.063
Molar Refractivity
65.1633
Polarizability
20.680883
Polar Surface Area
45.98
Rotatable Bonds
0
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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