Molecule

ID:14578

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS₂
Molecular Mass
280.36918
Exact Mass
280.04525302
Charge
0
InChI
InChI=1S/C11H12N4OS2/c1-7-14-15-11(18-7)13-10(16)6-17-9-5-3-2-4-8(9)12/h2-5H,6,12H2,1H3,(H,13,15,16)
InChIKey
UPAVLRSPGGAWTR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nnc(s1)C)CSc1ccccc1N
Isomeric Smiles
c1(SCC(=O)Nc2sc(nn2)C)c(cccc1)N
Calculated Properties
JChem
Acid pKa
10.349985
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.95409936
LogD (pH = 7.4)
0.9553644
Log P
0.9558491
Molar Refractivity
77.272
Polarizability
27.723234
Polar Surface Area
80.9
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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