Geometry & MOs

Info

ID:	79643
PubChem CID:	49829826
Reduced:	BrN2O3C19H22 (1)
Stoich.:	AB2C3D19E22 (1)
Weight, g/mol:	404.07356
ΔH_f, kcal/mol:	-49.25
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782356
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-bromophenyl)methyl-methylamino]acetamide

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C=C1)OCO2)NC(=O)C[NH+](C)CC3=CC=CC=C3Br

DOS

IR

Vibrations