Geometry & MOs

Info

ID:	174458
PubChem CID:	75765636
Reduced:	ClN4O5H18C22 (1)
Stoich.:	AB4C5D18E22 (1)
Weight, g/mol:	334.2243
ΔH_f, kcal/mol:	-44.86
Dipole, Da:	6.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.957200
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-pyrazin-2-ylpiperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C2=C3N=C(CC(N3N=C2)C4=CC=CC=C4OC)C(=O)[O-])Cl

DOS

IR

Vibrations