2-(3-bromophenyl)histamine   Click here for help

GtoPdb Ligand ID: 1194

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 54.7
Molecular weight 265.02
XLogP 2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCc1cnc([nH]1)c1cccc(c1)Br
Isomeric SMILES NCCc1cnc([nH]1)c1cccc(c1)Br
InChI InChI=1S/C11H12BrN3/c12-9-3-1-2-8(6-9)11-14-7-10(15-11)4-5-13/h1-3,6-7H,4-5,13H2,(H,14,15)
InChI Key VSKJPAMQPJDPLL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-(3-bromophenyl)-3H-imidazol-4-yl]ethanamine
Database Links Click here for help
BindingDB Ligand 22863
ChEMBL Ligand CHEMBL26116
GtoPdb PubChem SID 135649684
PubChem CID 23786499
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