phenamil   

GtoPdb Ligand ID: 4281

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 145.3
Molecular weight 305.08
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=NC(=O)c1nc(Cl)c(nc1N)N)Nc1ccccc1
Isomeric SMILES N/C(=N\C(=O)c1nc(Cl)c(nc1N)N)/Nc1ccccc1
InChI InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
InChI Key NIOHELZQFBGCEO-UHFFFAOYSA-N
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Isomeric SMILES Download
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InChI standard key Download

Molecular structure representations generated using Open Babel