DMCM   Click here for help

GtoPdb Ligand ID: 4179

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 73.44
Molecular weight 314.13
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)c1ncc2c(c1CC)c1cc(OC)c(cc1[nH]2)OC
Isomeric SMILES COC(=O)c1ncc2c(c1CC)c1cc(OC)c(cc1[nH]2)OC
InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
InChI Key GADIKQPUNWAMEB-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel