GR148672X   Click here for help

GtoPdb Ligand ID: 6701

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 86.77
Molecular weight 340.05
XLogP 5.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cccc(c1)NN=C(C(=O)C(F)(F)F)C(=O)c1cccs1
Isomeric SMILES Cc1cccc(c1)N/N=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
InChI InChI=1S/C15H11F3N2O2S/c1-9-4-2-5-10(8-9)19-20-12(14(22)15(16,17)18)13(21)11-6-3-7-23-11/h2-8,19H,1H3/b20-12-
InChI Key YNUQHMHMYSUKFL-NDENLUEZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E)-4,4,4-trifluoro-2-[(3-methylphenyl)hydrazinylidene]-1-thiophen-2-ylbutane-1,3-dione
Database Links Click here for help
GtoPdb PubChem SID 178103312
PubChem CID 5899497
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