GalR3ant   

GtoPdb Ligand ID: 6127

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 54.79
Molecular weight 397.04
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cn1)N1C(=O)C(=Nc2ccc(c(c2)Cl)Cl)c2c1cccc2
Isomeric SMILES COc1ccc(cn1)N1C(=O)/C(=N/c2ccc(c(c2)Cl)Cl)/c2c1cccc2
InChI InChI=1S/C20H13Cl2N3O2/c1-27-18-9-7-13(11-23-18)25-17-5-3-2-4-14(17)19(20(25)26)24-12-6-8-15(21)16(22)10-12/h2-11H,1H3/b24-19+
InChI Key YZFBJQVMOLTGFZ-LYBHJNIJSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(3,4-dichlorophenyl)imino-1-(6-methoxypyridin-3-yl)indol-2-one
Database Links
GtoPdb PubChem SID 178102748
PubChem CID 9800980
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