Molecule

ID:76780

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄S
Molecular Mass
244.31548
Exact Mass
244.0782674
Charge
0
InChI
InChI=1S/C12H12N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h3-6H,2,7H2,1H3,(H,13,15,17)
InChIKey
VKBHDEMYBUCXJW-UHFFFAOYSA-N
Canonic Smiles
CCCn1c2nc(S)nnc2c2c1cccc2
Isomeric Smiles
n1(c2c(nnc(n2)S)c2c1cccc2)CCC
Calculated Properties
JChem
Acid pKa
9.791096
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.815891
LogD (pH = 7.4)
2.8142223
Log P
2.8159175
Molar Refractivity
71.7055
Polarizability
28.2639
Polar Surface Area
43.6
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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