Ro 10-4548   Click here for help

GtoPdb Ligand ID: 982

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 94.5
Molecular weight 415.21
XLogP 1.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1O)N1CCN(CC1)CC(COc1ccccc1NC(=O)C)O
Isomeric SMILES COc1cc(ccc1O)N1CCN(CC1)CC(COc1ccccc1NC(=O)C)O
InChI InChI=1S/C22H29N3O5/c1-16(26)23-19-5-3-4-6-21(19)30-15-18(27)14-24-9-11-25(12-10-24)17-7-8-20(28)22(13-17)29-2/h3-8,13,18,27-28H,9-12,14-15H2,1-2H3,(H,23,26)
InChI Key MXZGRDMOUWOERR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[2-hydroxy-3-[4-(4-hydroxy-3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide
Database Links Click here for help
GtoPdb PubChem SID 135650910
PubChem CID 11429930
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