Geometry & MOs

Info

ID:	37301
PubChem CID:	8019306
Reduced:	BrO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	412.190617
ΔH_f, kcal/mol:	23.74
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754933
Charge, e:	1

Chem-info

IUPAC name:

2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

C1C[NH+](CC=C1C2=CC=CC=C2)CC(=O)NNC(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations