Geometry & MOs

Info

ID:	168945
PubChem CID:	75044205
Reduced:	BrClN2O3C28H28 (1)
Stoich.:	ABC2D3E28F28 (1)
Weight, g/mol:	650.15068
ΔH_f, kcal/mol:	-52.03
Dipole, Da:	6.51
IP(EA), eV:	-8.72(-1.08)
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;oxalic acid

Drug info:

PubChemData

Smile

C1CN(CCC1(C2=CC=CC=C2)O)CCOC3=C(C=CC(=C3)NC(=O)C=CC4=CC=CC=C4Cl)Br

DOS

IR

Vibrations