compound 12 [Wattanasin et al.,1997]   Click here for help

GtoPdb Ligand ID: 3130

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charge.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 101.93
Molecular weight 403.22
XLogP 2.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCOc1cccc(c1)CNC(=O)N(C(C(=O)[O-])(C)C)O)CCC=C(C)C
Isomeric SMILES C/C(=C\COc1cccc(c1)CNC(=O)N(C(C(=O)[O-])(C)C)O)/CCC=C(C)C
InChI InChI=1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/b17-12+
InChI Key NOJVBPONEXVKGV-SFQUDFHCSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-({[(3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)methyl]carbamoyl}(hydroxy)amino)-2-methylpropanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1205490
GtoPdb PubChem SID 135649683
PubChem CID 56947012
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