Geometry & MOs

Info

ID:	173896
PubChem CID:	75694453
Reduced:	SN4O5C26H27 (1)
Stoich.:	AB4C5D26E27 (1)
Weight, g/mol:	459.297131
ΔH_f, kcal/mol:	-110.28
Dipole, Da:	10.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758649
Charge, e:	1

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)C)C4=NC(=O)C(S4)CC(=O)NC(C)C(=O)[O-]

DOS

IR

Vibrations