Molecule

ID:57672

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS₂
Molecular Mass
280.36918
Exact Mass
280.04525302
Charge
0
InChI
InChI=1S/C11H12N4OS2/c12-10-14-15-11(18-10)17-7-6-9(16)13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)(H,13,16)
InChIKey
BWQSMAVPNDQMSX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CCSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCCC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
13.997514
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9616013
LogD (pH = 7.4)
1.9616029
Log P
1.961603
Molar Refractivity
76.9056
Polarizability
27.812876
Polar Surface Area
80.9
Rotatable Bonds
5
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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