compound 19 [PMID: 7473541]   Click here for help

GtoPdb Ligand ID: 3112

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 47.56
Molecular weight 305.2
XLogP 3.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C=CCc1cc(ccc1OCCCNC(C)C)OC(=O)CC
Isomeric SMILES C=CCc1cc(ccc1OCCCNC(C)C)OC(=O)CC
InChI InChI=1S/C18H27NO3/c1-5-8-15-13-16(22-18(20)6-2)9-10-17(15)21-12-7-11-19-14(3)4/h5,9-10,13-14,19H,1,6-8,11-12H2,2-4H3
InChI Key TYOWLIKQVJJCEX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(prop-2-en-1-yl)-4-{3-[(propan-2-yl)amino]propoxy}phenyl propanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL134337
GtoPdb PubChem SID 135649740
PubChem CID 10662370
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