Geometry & MOs

Info

ID:	85523
PubChem CID:	49876363
Reduced:	ClNOC21H25 (1)
Stoich.:	ABCD21E25 (1)
Weight, g/mol:	408.04783
ΔH_f, kcal/mol:	19.92
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750023
Charge, e:	-1

Chem-info

IUPAC name:

N-(4-benzylpiperazin-1-yl)-4-bromobenzamide;chloride

Drug info:

PubChemData

Smile

CCC1C(NC(C(C1=O)CC)C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations