Molecule

ID:115625

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄OS₂
Molecular Mass
268.35848
Exact Mass
268.04525302
Charge
0
InChI
InChI=1S/C10H12N4OS2/c1-2-14-8(12-13-10(14)16)6-11-9(15)7-4-3-5-17-7/h3-5H,2,6H2,1H3,(H,11,15)(H,13,16)
InChIKey
LPZPKKLZKBRSHB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CNC(=O)c2cccs2)nnc1S
Isomeric Smiles
n1(c(nnc1CNC(=O)c1sccc1)S)CC
Calculated Properties
JChem
Acid pKa
7.421022
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0320841
LogD (pH = 7.4)
0.7616926
Log P
1.0371027
Molar Refractivity
71.162
Polarizability
25.946674
Polar Surface Area
59.81
Rotatable Bonds
4
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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