7NI   

GtoPdb Ligand ID: 5127

Synonyms: 7-nitroindazole
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 71.82
Molecular weight 163.04
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-][N+](=O)c1cccc2c1[nH]nc2
Isomeric SMILES [O-][N+](=O)c1cccc2c1[nH]nc2
InChI InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
InChI Key PQCAUHUKTBHUSA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-nitro-1H-indazole
Synonyms
7-nitroindazole
Database Links
CAS Registry No. 2942-42-9
ChEMBL Ligand CHEMBL247378
GtoPdb PubChem SID 178101820
PubChem CID 1893
RCSB PDB Ligand 7NI
Search Google for chemical match using the InChIKey PQCAUHUKTBHUSA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PQCAUHUKTBHUSA
Search UniChem for chemical match using the InChIKey PQCAUHUKTBHUSA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PQCAUHUKTBHUSA
Wikipedia 7-Nitroindazole

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Tocris
7-Nitroindazole
Cat. No. 0602