FK-453   

GtoPdb Ligand ID: 5606

Synonyms: FK 453 | FK453
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 57.84
Molecular weight 375.19
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCC1CCCCN1C(=O)C=Cc1c(nn2c1cccc2)c1ccccc1
Isomeric SMILES OCC[C@H]1CCCCN1C(=O)/C=C/c1c(nn2c1cccc2)c1ccccc1
InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
InChI Key OPLOPFHUHFGKMJ-JXOMPUQVSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel