Molecule

ID:12722

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄S
Molecular Mass
178.21434
Exact Mass
178.03131721
Charge
0
InChI
InChI=1S/C7H6N4S/c12-7-10-9-5-11(7)6-2-1-3-8-4-6/h1-5H,(H,10,12)
InChIKey
HYAQFLRHPHXTSN-UHFFFAOYSA-N
Canonic Smiles
Sc1nncn1c1cccnc1
Isomeric Smiles
c1cncc(c1)n1c(nnc1)S
Calculated Properties
JChem
Acid pKa
7.416864
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.51685244
LogD (pH = 7.4)
-0.65893215
Log P
-0.3747
Molar Refractivity
59.5488
Polarizability
18.70611
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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