Molecule

ID:60470

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₆O₂S
Molecular Mass
412.50856
Exact Mass
412.16814504
Charge
0
InChI
InChI=1S/C20H24N6O2S/c1-3-28-17-11-9-15(10-12-17)22-14(2)19-24-25-20(29-13-18(27)23-21)26(19)16-7-5-4-6-8-16/h4-12,14,22H,3,13,21H2,1-2H3,(H,23,27)
InChIKey
LOBLPJGPVPCJPX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(c1nnc(n1c1ccccc1)SCC(=O)NN)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)C(Nc1ccc(cc1)OCC)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.274669
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.079273
LogD (pH = 7.4)
2.0880814
Log P
2.0882
Molar Refractivity
128.8324
Polarizability
44.698986
Polar Surface Area
107.09
Rotatable Bonds
9
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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