KGP94   

GtoPdb Ligand ID: 6533

Compound class: Synthetic organic
Comment: CATL inhibitor. The Z stereoisoform is represented by CID 25234575.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 102.73
Molecular weight 348.99
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=S)NN=C(c1cccc(c1)Br)c1cccc(c1)O
Isomeric SMILES NC(=S)N/N=C(/c1cccc(c1)Br)\c1cccc(c1)O
InChI InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13-
InChI Key ZDBKSZKTCPOBFR-LGMDPLHJSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel