Molecule

ID:111290

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄S
Molecular Mass
180.23022
Exact Mass
180.04696728
Charge
0
InChI
InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)
InChIKey
ABWLRVJYVVQTGQ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)N/N=C/c1cccnc1
Isomeric Smiles
NC(=S)N/N=C/c1cccnc1
Calculated Properties
JChem
Acid pKa
11.705308
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.41941512
LogD (pH = 7.4)
0.44723818
Log P
0.44761193
Molar Refractivity
52.0757
Polarizability
19.539558
Polar Surface Area
63.3
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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