Molecule

ID:113886

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄S
Molecular Mass
244.31548
Exact Mass
244.0782674
Charge
0
InChI
InChI=1S/C12H12N4S/c1-2-16-11(14-15-12(16)17)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3,(H,15,17)
InChIKey
WBXKXVACIHNWJX-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c2c[nH]c3c2cccc3)n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
8.24192
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3750007
LogD (pH = 7.4)
2.3197427
Log P
2.3757975
Molar Refractivity
82.5455
Polarizability
28.443762
Polar Surface Area
46.5
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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