 |
| Ligand Name:
1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane |
| HET ID: A5K |
PubChem:
735734
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: Clc1cc(cnc1N1CCNCCC1)C(F)(F)F |
| Standard InChI: InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2 |
| Molecular Formula: C11H13ClF3N3 |
Mol. Weight: 279.68924 |
Heavy Atoms: 18 |
| Charge: 0 |
Is Chiral: False |
logP: 2.9473 |
| HBD: 1 |
HBA: 3 |
TPSA: 28.16 |
| #Bonds: 19 |
#Rotatable Bonds: 2 |
Shape Complexity: 0.54545456 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |