compound 40 [PMID: 34347470]   Click here for help

GtoPdb Ligand ID: 12837

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 85.02
Molecular weight 443.89
XLogP 1.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC2=C(C=C1)N(CC(=O)N(CC3=CC=CC(=C3)Cl)C4=NC=C(C=C4)C5=CNN=C5)N=N2
Isomeric SMILES ClC1=CC=CC(CN(C(=O)CN2N=NC3=CC=CC=C23)C4=CC=C(C=N4)C5=CNN=C5)=C1
InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)
InChI Key GITOTVPGLSPTSF-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel