gabazine   

GtoPdb Ligand ID: 4197

Synonyms: SR-95531 | SR95531
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 88.2
Molecular weight 287.13
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)c1ccc(=N)n(n1)CCCC(=O)O
Isomeric SMILES COc1ccc(cc1)c1ccc(=N)n(n1)CCCC(=O)O
InChI InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)
InChI Key ACVGNKYJVGNLIL-UHFFFAOYSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel