compound 42 [PMID: 17189691]   Click here for help

GtoPdb Ligand ID: 6446

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 87.99
Molecular weight 271.1
XLogP 1.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CC=Cc2c1[nH]c(=O)o2)Nc1cccc(n1)C
Isomeric SMILES O=C(C1CC=Cc2c1[nH]c(=O)o2)Nc1cccc(n1)C
InChI InChI=1S/C14H13N3O3/c1-8-4-2-7-11(15-8)16-13(18)9-5-3-6-10-12(9)17-14(19)20-10/h2-4,6-7,9H,5H2,1H3,(H,17,19)(H,15,16,18)
InChI Key ILTICRNSZLAODU-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel