Geometry & MOs

Info

ID:	175130
PubChem CID:	75859069
Reduced:	ON2C8H9 (3)
Stoich.:	AB2C8D9 (3)
Weight, g/mol:	342.181767
ΔH_f, kcal/mol:	-44.53
Dipole, Da:	5.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874376
Charge, e:	1

Chem-info

IUPAC name:

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2NCC[N+]3=CN=C4C3C(=O)N(C(=O)N4C)C

DOS

IR

Vibrations