Geometry & MOs

Info

ID:	142115
PubChem CID:	52984591
Reduced:	BrClO2N3C21H23 (1)
Stoich.:	ABC2D3E21F23 (1)
Weight, g/mol:	416.223056
ΔH_f, kcal/mol:	-37.49
Dipole, Da:	4.02
IP(EA), eV:	-9.1(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(2-methylphenoxy)acetamide;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C=CC(=C2)Br)C(=O)N3CCN(CC3)CCC4=CC=NC=C4.Cl

DOS

IR

Vibrations