Molecule

ID:28134

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₂S
Molecular Mass
276.31428
Exact Mass
276.06809664
Charge
0
InChI
InChI=1S/C12H12N4O2S/c1-7(10(17)18)19-12-14-13-11-15(2)8-5-3-4-6-9(8)16(11)12/h3-7H,1-2H3,(H,17,18)
InChIKey
GAHHAMPYRNHBBX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nnc2n1c1ccccc1n2C)C
Isomeric Smiles
n12c(n(c3c2cccc3)C)nnc1SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8960285
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.022840837
LogD (pH = 7.4)
-1.6482006
Log P
1.6353
Molar Refractivity
85.5352
Polarizability
28.495523
Polar Surface Area
72.42
Rotatable Bonds
3
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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