RO3244794   

GtoPdb Ligand ID: 4042

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 88.77
Molecular weight 451.12
XLogP 5.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc(cc1)CC(C(=O)O)NC(=O)OCc1cc2c(o1)ccc(c2)c1ccc(cc1)F
Isomeric SMILES Fc1ccc(cc1)CC(C(=O)O)NC(=O)OCc1cc2c(o1)ccc(c2)c1ccc(cc1)F
InChI InChI=1S/C25H19F2NO5/c26-19-6-1-15(2-7-19)11-22(24(29)30)28-25(31)32-14-21-13-18-12-17(5-10-23(18)33-21)16-3-8-20(27)9-4-16/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30)
InChI Key IDONYPMIPXYFLY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
Database Links
GtoPdb PubChem SID 178100866
PubChem CID 10204312
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