Molecule

ID:36669

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄S₂
Molecular Mass
212.29522
Exact Mass
212.01903828
Charge
0
InChI
InChI=1S/C7H8N4S2/c8-6-9-5(10-7(12)11-6)4-2-1-3-13-4/h1-3,5H,(H4,8,9,10,11,12)
InChIKey
FHTRXLJYISLKFU-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1cccs1)N
Isomeric Smiles
N1=C(N=C(NC1c1sccc1)S)N
Calculated Properties
JChem
Acid pKa
2.350865
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2997832
LogD (pH = 7.4)
2.300087
Log P
2.3000891
Molar Refractivity
54.2776
Polarizability
20.631845
Polar Surface Area
62.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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