Geometry & MOs

Info

ID:	152985
PubChem CID:	56312091
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	480.07184
ΔH_f, kcal/mol:	-94.08
Dipole, Da:	2.64
IP(EA), eV:	-8.62(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NCC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations