Geometry & MOs

Info

ID:	151865
PubChem CID:	56310687
Reduced:	BrN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	455.242021
ΔH_f, kcal/mol:	-92.48
Dipole, Da:	3.96
IP(EA), eV:	-8.56(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C=C2)C)Br)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations