BAY 60-6583   

GtoPdb Ligand ID: 3289

Synonyms: BAY-60-6583 | BAY60-6583
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 164.11
Molecular weight 379.11
XLogP 1.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC1CC1)C#N)SCC(=O)N
Isomeric SMILES N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC1CC1)C#N)SCC(=O)N
InChI InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
InChI Key ZTYHZMAZUWOXNC-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel