A839977   Click here for help

GtoPdb Ligand ID: 4122

Synonyms: A 839977 | A-839977
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.23
Molecular weight 412.06
XLogP 5.83
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
Isomeric SMILES Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
InChI InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
InChI Key GMVNBKZQJFRFAR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2,3-dichlorophenyl)-N-{[2-(pyridin-2-yloxy)phenyl]methyl}-1H-1,2,3,4-tetrazol-5-amine
Synonyms Click here for help
A 839977 | A-839977
Database Links Click here for help
CAS Registry No. 870061-27-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1628691
GtoPdb PubChem SID 178100944
PubChem CID 53325875
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Tocris
A 839977
Cat. No. 4232