L689560   

GtoPdb Ligand ID: 4239

Synonyms: compound 35 (Leeson et al., 1992) [1] | L-689,560 | L-689560
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 90.46
Molecular weight 379.05
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC1CC(Nc2c1c(Cl)cc(c2)Cl)C(=O)O)Nc1ccccc1
Isomeric SMILES O=C(N[C@@H]1C[C@H](Nc2c1c(Cl)cc(c2)Cl)C(=O)O)Nc1ccccc1
InChI InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m1/s1
InChI Key UCKHICKHGAOGAP-KGLIPLIRSA-N
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Molecular structure representations generated using Open Babel