MRS1067   

GtoPdb Ligand ID: 466

Synonyms: MRS-1067
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 39.44
Molecular weight 362.05
XLogP 7.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(Oc1cc(C)ccc1c1oc2ccc(cc2c(=O)c1Cl)Cl)C
Isomeric SMILES CC(Oc1cc(C)ccc1c1oc2ccc(cc2c(=O)c1Cl)Cl)C
InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
InChI Key PWGZOUCWGRTPSM-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel