Geometry & MOs

Info

ID:	88718
PubChem CID:	49956264
Reduced:	NCl3O3H19C21 (1)
Stoich.:	AB3C3D19E21 (1)
Weight, g/mol:	421.94808
ΔH_f, kcal/mol:	-46.0
Dipole, Da:	6.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750030
Charge, e:	-1

Chem-info

IUPAC name:

N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;chloride

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C(=O)O)C2=CC=C(O2)CNCCC3=C(C=C(C=C3)Cl)Cl.[Cl-]

DOS

IR

Vibrations