Molecule

ID:28133

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₂S
Molecular Mass
276.31428
Exact Mass
276.06809664
Charge
0
InChI
InChI=1S/C12H12N4O2S/c1-15-8-4-2-3-5-9(8)16-11(15)13-14-12(16)19-7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKey
RZKTWOXGVVAAKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnc2n1c1ccccc1n2C
Isomeric Smiles
c12n(c3c(n1C)cccc3)c(nn2)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0363193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.01719137
LogD (pH = 7.4)
-1.6998353
Log P
1.4941
Molar Refractivity
85.6423
Polarizability
28.49311
Polar Surface Area
72.42
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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