tracazolate   

GtoPdb Ligand ID: 5467

Synonyms: ICI-136,753 | ICI-136753
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 69.04
Molecular weight 304.19
XLogP 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
Isomeric SMILES CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChI InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)
InChI Key PCTRYMLLRKWXGF-UHFFFAOYSA-N
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Isomeric SMILES Download
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InChI standard key Download

Molecular structure representations generated using Open Babel