Molecule

ID:33281

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₆OS
Molecular Mass
404.4881
Exact Mass
404.14193029
Charge
0
InChI
InChI=1S/C21H20N6OS/c22-24-20(28)14-29-21-26-25-19(27(21)16-9-2-1-3-10-16)13-23-18-12-6-8-15-7-4-5-11-17(15)18/h1-12,23H,13-14,22H2,(H,24,28)
InChIKey
BRGQMPHTCCUBKP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1cccc2c1cccc2
Isomeric Smiles
n1(c(nnc1CNc1c2c(ccc1)cccc2)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.291181
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.4604082
LogD (pH = 7.4)
2.4630606
Log P
2.4631
Molar Refractivity
129.5769
Polarizability
46.02295
Polar Surface Area
97.86
Rotatable Bonds
7
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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