Molecule

ID:115560

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄S
Molecular Mass
218.2782
Exact Mass
218.06261734
Charge
0
InChI
InChI=1S/C10H10N4S/c15-10-12-11-9-13(6-7-14(9)10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,15)
InChIKey
WYFDXQYBQFSRIO-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2n1CCN2c1ccccc1
Isomeric Smiles
c12n(c(nn1)S)CCN2c1ccccc1
Calculated Properties
JChem
Acid pKa
7.875815
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.069901
LogD (pH = 7.4)
1.9519253
Log P
2.0717843
Molar Refractivity
62.496
Polarizability
22.93238
Polar Surface Area
33.95
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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