RO116-9132/238   Click here for help

GtoPdb Ligand ID: 790

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 68.82
Molecular weight 552.24
XLogP 5.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(NC(=O)NC(C(C)C)C[N+]2(C)CCC(CC2)Cc2ccc(c(c2)Cl)Cl)cc(c1OC)OC
Isomeric SMILES COc1cc(NC(=O)N[C@H](C(C)C)C[N+]2(C)CCC(CC2)Cc2ccc(c(c2)Cl)Cl)cc(c1OC)OC
InChI InChI=1S/C28H39Cl2N3O4/c1-18(2)24(32-28(34)31-21-15-25(35-4)27(37-6)26(16-21)36-5)17-33(3)11-9-19(10-12-33)13-20-7-8-22(29)23(30)14-20/h7-8,14-16,18-19,24H,9-13,17H2,1-6H3,(H-,31,32,34)/p+1/t19?,24-,33?/m0/s1
InChI Key INQAQQXKVUWERW-WXJUUJJFSA-O
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Isomeric SMILES Download
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Molecular structure representations generated using Open Babel