IAA-94   

GtoPdb Ligand ID: 4217

Synonyms: indanyloxyacetic acid 94 | MK-473
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 63.6
Molecular weight 356.06
XLogP 4.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cc2CC(C(=O)c2c(c1Cl)Cl)(C)C1CCCC1
Isomeric SMILES OC(=O)COc1cc2CC(C(=O)c2c(c1Cl)Cl)(C)C1CCCC1
InChI InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)
InChI Key RNOJGTHBMJBOSP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
Synonyms
indanyloxyacetic acid 94 | MK-473
Database Links
CAS Registry No. 53108-00-2 (source: Scifinder)
ChEMBL Ligand CHEMBL79956
GtoPdb PubChem SID 178101034
PubChem CID 3667
RCSB PDB Ligand O7Z
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