T0070907   Click here for help

GtoPdb Ligand ID: 3444

Synonyms: T 0070907
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 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 85.13
Molecular weight 277.03
XLogP 2.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1C(=O)Nc1ccncc1)[N+](=O)[O-]
Isomeric SMILES Clc1ccc(cc1C(=O)Nc1ccncc1)[N+](=O)[O-]
InChI InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)
InChI Key FRPJSHKMZHWJBE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-chloro-5-nitro-N-pyridin-4-ylbenzamide
Synonyms Click here for help
T 0070907
Database Links Click here for help
CAS Registry No. 313516-66-4 (source: Scifinder)
ChEMBL Ligand CHEMBL510698
GtoPdb PubChem SID 178100444
PubChem CID 2777391
RCSB PDB Ligand EEY
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Tocris
T 0070907
Cat. No. 2301