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GtoPdb Ligand ID: 513

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 36.42
Molecular weight 263.04
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1NC1=NCCN1)C(F)(F)F
Isomeric SMILES Clc1ccc(cc1NC1=NCCN1)C(F)(F)F
InChI InChI=1S/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)
InChI Key WIAICRSVMJHHJL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine
Database Links Click here for help
BindingDB Ligand 50027067
CAS Registry No. 15327-37-4 (source: Scifinder)
ChEMBL Ligand CHEMBL101340
GtoPdb PubChem SID 135651089
PubChem CID 114697
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