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GtoPdb Ligand ID: 2314

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 37.79
Molecular weight 162.08
XLogP 1.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c(=O)[nH]c2c1cccc2
Isomeric SMILES CCn1c(=O)[nH]c2c1cccc2
InChI InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
InChI Key CXUCKELNYMZTRT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-ethyl-1H-benzimidazol-2-one
Database Links Click here for help
BindingDB Ligand 50275183
CAS Registry No. 10045-45-1 (source: Scifinder)
ChEMBL Ligand CHEMBL452887
GtoPdb PubChem SID 135650218
PubChem CID 82320
RCSB PDB Ligand 0W8
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Tocris
1-EBIO
Cat. No. 1041