Geometry & MOs

Info

ID:	168946
PubChem CID:	75044206
Reduced:	BrClN4O6C29H36 (1)
Stoich.:	ABC4D6E29F36 (1)
Weight, g/mol:	560.15537
ΔH_f, kcal/mol:	-207.69
Dipole, Da:	4.76
IP(EA), eV:	-8.21(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-bromo-3-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethoxy]phenyl]-3-(2-chlorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CCN(C1)CCN2CCN(CC2)CCOC3=C(C=CC(=C3)NC(=O)C=CC4=CC=CC=C4Cl)Br.C(=O)(C(=O)O)O

DOS

IR

Vibrations