 |
| Ligand Name:
(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE |
| HET ID: R88 |
PubChem:
445987
|
| DrugBank: DB08458 |
ChEMBL: CHEMBL62855 |
| Canonical SMILES: CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br |
| Standard InChI: InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ |
| Molecular Formula: C21H22BrNO2 |
Mol. Weight: 400.30887 |
Heavy Atoms: 25 |
| Charge: 0 |
Is Chiral: False |
logP: 4.7093 |
| HBD: 0 |
HBA: 3 |
TPSA: 29.54 |
| #Bonds: 27 |
#Rotatable Bonds: 8 |
Shape Complexity: 0.2857143 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |